NBO 2015 – 2008 references Compiled by Ariel …NBO 2015 – 2008 references Compiled by Ariel...

NBO 2015 – 2008 references Compiled by Ariel Andrea on 8/31/2018

Abbat, S.; Dhaked, D.; Arfeen, M.; Bharatam, P. V. Mechanism of the Paal-Knorr reaction: the importance of water mediated hemialcohol pathway RSC Advances, (5): 88353-88366. 2015. 10.1039/c5ra16246g Abdel-Azeim, S.; Jedidi, A.; Eppinger, J.; Cavallo, L. Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the

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backbone on epoxidation capability RSC Advances, (5): 92634-92647. 2015. 10.1039/c5ra17484h Adrover, M.; Howes, B. D.; Iannuzzi, C.; Smulevich, G.; Pastore, A. Anatomy of an iron-sulfur cluster scaffold protein: Understanding the determinants of 2Fe-2S cluster stability on IscU Biochimica Et Biophysica Acta-Molecular Cell Research, (1853): 1448-1456. 2015. 10.1016/j.bbamcr.2014.10.023 Afaneh, A. T.; Schreckenbach, G. Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine-

Based Mercury Sensor Journal of Physical Chemistry A, (119): 8106-8116. 2015. 10.1021/acs.jpca.5b04691 Aggarwal, K.; Khurana, J. M. X-ray diffraction, spectroscopic characterization and quantum chemical calculations by DFT and HF of novel 2-hydroxy-

12-(4-hydroxypheny1)-9, 9-dimethyl-9,10-dihydro-8H-benzo a xanthen-11(12H)-one

Journal of Molecular Structure, (1079): 21-34. 2015. 10.1016/j.molstruc.2014.09.020 Ahmadi, A. A.; Fattahi, A. Influence of a beta-OH substituent on S(N)2 reactions of fluoroethane: Intramolecular hydrogen bonding catalysis or

inhibition? A theoretical study Computational and Theoretical Chemistry, (1067): 71-83. 2015. 10.1016/j.comptc.2015.05.021 Ahmadinejad, N.; Tahan, A. The comparison of NMR tensors and NQR frequencies of hallucinogenic Harmine compound in the gas phase Russian Journal of Physical Chemistry B, (9): 19-21. 2015. 10.1134/s1990793115010029 Akbari, A.; Golzadeh, B.; Arshadi, S.; Kassaee, M. Z. A quest for stable 2,5-bis(halobora)cyclopentenylidene and its Si, Ge, Sn and Pb analogs at theoretical levels RSC Advances, (5): 43319-43327. 2015. 10.1039/c5ra04911c Akher, F. B.; Ebrahimi, A. pi-Stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate Journal of Molecular Graphics & Modelling, (61): 115-122. 2015. 10.1016/j.jmgm.2015.06.013 Akhtari, K.; Hassanzadeh, K.; Fakhraei, B.; Fakhraei, N.; Hassanzadeh, H.; Akhtari, G.; Zarei, S. A.; Hassanzadeh, K. Mechanisms of the hydroxyl and superoxide anion radical scavenging activity and protective effect on lipid

peroxidation of thymoquinone: a DFT study Monatshefte fur Chemie, (146): 601-611. 2015. 10.1007/s00706-014-1341-3 Akilandeswari, L.; Prathipa, C. Competitive and Cooperative Torquoselectivity in the thermal ring opening of cyclobutene: A density functional insight Journal of Chemical Sciences, (127): 1505-1511. 2015. 10.1007/s12039-015-0936-5 Aksakal, F.; Shvets, N.; Dimoglo, A. The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand-

receptor interactions Journal of Molecular Graphics & Modelling, (60): 79-88. 2015. 10.1016/j.jmgm.2015.06.006 Alabugin, I. V.; Bresch, S.; Gomes, G. D. Orbital hybridization: a key electronic factor in control of structure and reactivity Journal of Physical Organic Chemistry, (28): 147-162. 2015. 10.1002/poc.3382 Alagona, G.; Ghio, C. Rhodium-Catalyzed Hydroformylation of Ketal-Masked beta-Isophorone: Computational Explanation for the

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Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde

Computational and Theoretical Chemistry, (1053): 328-336. 2015. 10.1016/j.comptc.2014.08.022 Albury, R. M.; Pruitt, C. J. M.; Hester, T. H.; Goebbert, D. J. Fragmentation of Cr(NO3)(4)(-): Metal Oxidation upon O circle- Abstraction Journal of Physical Chemistry A, (119): 11471-11478. 2015. 10.1021/acs.jpca.5b08841 Alcaide, B.; Almendros, P.; Carrascosa, R.; Casarrubios, L.; Soriano, E. A Versatile Synthesis of beta-Lactam-Fused Oxacycles through the Palladium-Catalyzed Chemo-, Regio-, and

Diastereoselective Cyclization of Allenic Diols Chemistry-a European Journal, (21): 2200-2213. 2015. 10.1002/chem.201405181 Aleksic, J.; Stojanovic, M.; Baranac-Stojanovic, M. Origin of Fluorine/Sulfur Gauche Effect of beta-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion Journal of Organic Chemistry, (80): 10197-10207. 2015. 10.1021/acs.joc.5b01779 Alen, S.; Sajan, D.; Joseph, L.; Chaitanya, K.; Shettigar, V.; Jothy, V. B. Synthesis, growth, vibrational spectral investigations and structure-property relationship of an organic NLO crystal:

3,4-Dimethoxy chalcone Chemical Physics Letters, (636): 208-215. 2015. 10.1016/j.cplett.2015.07.030 Alen, S.; Sajan, D.; Sabu, K. J.; Sundius, T.; Chaitanya, K.; Blockhuys, F.; Jothy, V. B. Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6-

trimethoxyphenyl)pent-1-en-3-one Vibrational Spectroscopy, (79): 1-10. 2015. 10.1016/j.vibspec.2015.04.002 Alen, S.; Sajan, D.; Umadevi, T.; Nemec, I.; Baburaj, M. S.; Jothy, V. B.; Joy, B. H. S. Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational

spectroscopic study Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 720-731. 2015.

10.1016/j.saa.2014.07.043 Alfonso, M.; Ferao, A. E.; Tarraga, A.; Molina, P. Electrochemical and Fluorescent Ferrocene-Imidazole-Based Dyads as Ion-Pair Receptors for Divalent Metal Cations

and Oxoanions Inorganic Chemistry, (54): 7461-7473. 2015. 10.1021/acs.inorgchem.5b01071 Ali, M. M.; George, G.; Ramalingam, S.; Periandy, S.; Gokulakrishnan, V. Vibrational FT-IR, FT-Raman analysis, NMR and mass - Spectroscopic investigation on 3,6-Dimethylphenanthrene using

computational calculation Journal of Molecular Structure, (1099): 463-481. 2015. 10.1016/j.molstruc.2015.05.066 Alisir, S. H.; Demir, S.; Sariboga, B.; Buyukgungor, O. A disparate 3-D silver(I) coordination polymer of pyridine-3,5-dicarboxylate and pyrimidine with strong intermetallic

interactions: X-ray crystallography, photoluminescence and antimicrobial activity Journal of Coordination Chemistry, (68): 155-168. 2015. 10.1080/00958972.2014.978307 Alkorta, I.; Elguero, J.; Del Bene, J. E. Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X = F, Cl, and Br Chemical Physics Letters, (641): 84-89. 2015. 10.1016/j.cplett.2015.10.050 Alkorta, I.; Elguero, J.; Grabowski, S. J. Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems Physical Chemistry Chemical Physics, (17): 3261-3272. 2015. 10.1039/c4cp04840g Alkorta, I.; Elguero, J.; Mo, O.; Yanez, M.; Del Bene, J. E. Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds

Physical Chemistry Chemical Physics, (17): 2259-2267. 2015. 10.1039/c4cp04574b Allehyani, B. H.; Elroby, S. A.; Aziz, S. G.; Hilal, R. H. Electronic structure of alloxan and its dimers: QM/QD simulations and quantum chemical topology analysis Journal of Biomolecular Structure & Dynamics, (33): 2121-2132. 2015. 10.1080/07391102.2014.997291 Allehyani, B. H.; Elroby, S. A.; Aziz, S. G.; Hilal, R. H. Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes

with water: a computational study Journal of Biomolecular Structure & Dynamics, (33): 897-910. 2015. 10.1080/07391102.2014.919238 Al-Mogren, M. M.; El-Gogary, T. M. Structure, stability, energy barrier and ionization energies of chemically modified DNA-bases: Quantum chemical

calculations on 37 favored and rare tautomeric forms of tetraphosphoadenine Computational and Theoretical Chemistry, (1052): 35-41. 2015. 10.1016/j.comptc.2014.11.010 Almutairi, M. S.; Alanazi, A. M.; Al-Abdullah, E. S.; El-Emam, A. A.; Pathak, S. K.; Srivastava, R.; Prasad, O.; Sinha, L. FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking

study of 2-{ 5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl sulfanyl}-N,N-dime thylethanamine Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (140): 1-14. 2015. 10.1016/j.saa.2014.12.064 Al-Omary, F. A. M.; Mary, Y. S.; Panicker, C. Y.; El-Emam, A. A.; Al-Swaidan, I. A.; Al-Saadi, A. A.; Van Alsenoy, C. Spectroscopic investigations, NBO, HOMO-LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-

anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione , a potential bioactive agent Journal of Molecular Structure, (1096): 1-14. 2015. 10.1016/j.molstruc.2015.03.049 Al-Omary, F. A. M.; Raj, A.; Raju, K.; Panicker, C. Y.; Haress, N. G.; El-Emam, A. A.; El-Ashmawy, M. B.; Al-Saadi, A. A.; Van Alsenoy, C.; War, J. A. Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 2- (4-

chlorobenzyl)sulfanyl -4-(2-methylpropyl)-6- 3-trifluoromethyl)-an ilino pyrimidine-5-carbonitrile, a potential chemotherapeutic agent

Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 520-533. 2015. 10.1016/j.saa.2014.09.066

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molecular docking study of 2- (4-chlorobenzyl)sulfanyl -4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrim idine-5-carbonitrile, a potential chemotherapeutic agent


Amaral, L.; Freitas, V. L. S.; Goncalves, J. F. R.; Barbosa, M.; Chickos, J. S.; da Silva, M. The influence of the hydroxy and methoxy functional groups on the energetic and structural properties of

naphthaldehyde as evaluated by both experimental and computational methods Structural Chemistry, (26): 137-149. 2015. 10.1007/s11224-014-0475-6 Amaral, L.; Szterner, P.; Morais, V. M. F.; da Silva, M. Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile

Journal of Chemical Thermodynamics, (91): 452-458. 2015. 10.1016/j.jct.2015.08.008 Aminova, R. M.; Galiullina, L. F.; Klochkov, V. V.; Aganov, A. V. A quantum chemical study of an interaction between collagen fragments and calcium ions using calculations of model

complexes Russian Chemical Bulletin, (64): 210-215. 2015. 10.1007/s11172-015-0844-3 Anandhan, K.; Boobalan, M. S.; Venkatesan, P.; Ilangovan, A.; Kaushik, M. P.; Arunagiri, C. Crystallography and computational electronic structure investigations on 14-(3, 4, 5-trimethoxyphenyl)-14H-dibenzo

a,j xanthene Journal of Molecular Structure, (1097): 185-198. 2015. 10.1016/j.molstruc.2015.05.025 Anbarasan, R.; Dhandapani, A.; Manivarman, S.; Subashchandrabose, S.; Saleem, H. Synthesis and spectroscopical study of rhodanine derivative using DFT approaches Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (146): 261-272. 2015.

10.1016/j.saa.2015.02.097 Andrada, D. M.; Holzmann, N.; Hamadi, T.; Frenking, G. Direct estimate of the internal Pi-donation to the carbene centre within N-heterocyclic carbenes and related molecules Beilstein Journal of Organic Chemistry, (11): 2727-2736. 2015. 10.3762/bjoc.11.294 Andrade, L. A. F.; Silla, J. M.; Stephens, S. L.; Marat, K.; da Cunha, E. F. F.; Ramalho, T. C.; van Wijngaarden, J.; Freitas, M. P. Conformational Exploration of Enflurane in Solution and in a Biological Environment Journal of Physical Chemistry A, (119): 10735-10742. 2015. 10.1021/acs.jpca.5b08087 Andrejeva, A.; Breckenridge, W. H.; Wright, T. G. A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M+-RG(2) Species (M = Group 1

Metal, Li-Fr; RG = Rare Gas, He-Rn) Journal of Physical Chemistry A, (119): 10959-10970. 2015. 10.1021/acs.jpca.5b08045 Andrejeva, A.; Gardner, A. M.; Graneek, J. B.; Breckenridge, W. H.; Wright, T. G. Theoretical Study of M+-RG(2): (M+ = Ca, Sr, Ba, and Ra; RG = He-Rn) Journal of Physical Chemistry A, (119): 5995-6005. 2015. 10.1021/jp511817g Andres, J.; Gracia, L.; Gonzalez-Navarrete, P.; Safont, V. S. Chemical structure and reactivity by means of quantum chemical topology analysis Computational and Theoretical Chemistry, (1053): 17-30. 2015. 10.1016/j.comptc.2014.10.010 Andriani, K. F.; Caramori, G. F.; Munoz-Castro, A.; Doro, F. G. The influence of L ligands on the {RuNO}(6/7) bonding situation in cis- Ru(NO)(NO2)L1-4 (q) complexes: a theoretical

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6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (140): 544-562. 2015.

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of 2,6-Diainino-4-chloropyrimidine for dye sensitized solar cells using density functional theory Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 1557-1568. 2015.

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Anitha, K.; Balachandran, V. Assessment of long-range corrected and conventional DFT functional for the prediction of second - Order NLO

properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline - A vibrational spectroscopy study Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (146): 66-79. 2015. 10.1016/j.saa.2015.03.048 Anitha, R.; Gunasekaran, M.; Kumar, S. S.; Athimoolam, S. Structural and vibrational spectral studies on hydrogen bonded salts: 4-chloroanilinium maleate and nitrate Journal of Chemical Sciences, (127): 1435-1450. 2015. 10.1007/s12039-015-0914-y Anitha, R.; Gunasekaran, M.; Kumar, S. S.; Athimoolam, S.; Sridhar, B. Single crystal XRD, vibrational and quantum chemical calculation of pharmaceutical drug paracetamol: A new

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10.1016/j.saa.2015.05.091 Anjos, I. C.; Rocha, G. B. A topological assessment of the electronic structure of mesoionic compounds Journal of Computational Chemistry, (36): 1907-1918. 2015. 10.1002/jcc.24027 Anju, R. S.; Saha, K.; Mondal, B.; Roisnel, T.; Halet, J. F.; Ghosh, S. In search for new bonding modes of the methylenedithiolato ligand: novel tri- and tetra-metallic clusters Dalton Transactions, (44): 11306-11313. 2015. 10.1039/c5dt00179j Antinolo, A.; Garcia-Yuste, S.; Otero, A.; Espinosa, A. Unusual Mechanism for the Reaction of a Niobocene Hydride Complex with Activated Alkynes. Experimental and DFT

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dot pi interaction in complexes of TNT with NH3 Computational and Theoretical Chemistry, (1064): 25-34. 2015. 10.1016/j.comptc.2015.04.006 Aoki, Y.; Ohmori, K.; Suzuki, K. Dioxanone-Fused Dienes Enable Highly Endo-Selective Intramolecular Diels-Alder Reactions Organic Letters, (17): 2756-2759. 2015. 10.1021/acs.orglett.5b01172 Appell, M.; Bosma, W. B. Assessment of the electronic structure and properties of trichothecene toxins using density functional theory Journal of Hazardous Materials, (288): 113-123. 2015. 10.1016/j.jhazmat.2015.01.051 Arabieh, M.; Khodabandeh, M. H.; Karimi-Jafari, M. H.; Platas-Iglesias, C.; Zare, K. Complexation of Sm3+ and pamidronate: A DFT study Journal of Rare Earths, (33): 310-319. 2015. 10.1016/s1002-0721(14)60419-1 Araghi, S. H.; Entezari, M. H.; Googheri, M. S. S. Configurational study of amino-functionalized silica surfaces: A density functional theory modeling Journal of Molecular Graphics & Modelling, (59): 21-30. 2015. 10.1016/j.jmgm.2015.03.006 Arakawa, M.; Kohara, K.; Terasaki, A. Reaction of Aluminum Cluster Cations with a Mixture of O-2 and H2O Gases: Formation of Hydrated-Alumina Clusters Journal of Physical Chemistry C, (119): 10981-10986. 2015. 10.1021/jp511293g Arashiba, K.; Kinoshita, E.; Kuriyama, S.; Eizawa, A.; Nakajima, K.; Tanaka, H.; Yoshizawa, K.; Nishibayashi, Y. Catalytic Reduction of Dinitrogen to Ammonia by Use of Molybdenum-Nitride Complexes Bearing a Tridentate

Triphosphine as Catalysts Journal of the American Chemical Society, (137): 5666-5669. 2015. 10.1021/jacs.5b02579

Arce, E. R.; Mosquillo, M. F.; Perez-Diaz, L.; Echeverria, G. A.; Piro, O. E.; Merlino, A.; Coitino, E. L.; Ribeiro, C. M.; Leite, C. Q. F.; Pavan, F. R.; Otero, L.; Gambino, D. Aromatic amine N-oxide organometallic compounds: searching for prospective agents against infectious diseases Dalton Transactions, (44): 14453-14464. 2015. 10.1039/c5dt00557d Ardolino, M. J.; Morken, J. P. Branched/linear selectivity in palladium-catalyzed allyl-allyl cross-couplings: the role of ligands Tetrahedron, (71): 6409-6413. 2015. 10.1016/j.tet.2015.05.015 Arenzano, J. A.; Virues, J. O.; Colorado-Peralta, R.; Ramirez-Montes, P. I.; Santillan, R.; Sanchez, M.; Rivera, J. M. Heterometallic coordination framework by sodium carboxylate subunits and cobalt (III) centers obtained from a highly

hydrogen bonding stabilized cobalt (II) monomeric complex Inorganic Chemistry Communications, (51): 55-60. 2015. 10.1016/j.inoche.2014.10.037 Arivazhagan, G.; Elangovan, A.; Shanmugam, R.; Vijayalakshmi, R.; Kannan, P. P. Spectroscopic studies, NBO analysis and dielectric studies on the behaviour of acetone molecules in non-polar solvent

environment Chemical Physics Letters, (627): 101-106. 2015. 10.1016/j.cplett.2015.03.051 Arivazhagan, M.; Manivel, S.; Jeyavijayan, S.; Meenakshi, R. Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge

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10.1016/j.saa.2014.06.108 Arjunan, V.; Anitha, R.; Devi, L.; Mohan, S.; Yang, H. F. Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, H-1, C-13 NMR) investigations of (1,2-

epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 120-136. 2015.

10.1016/j.saa.2014.07.001 Arjunan, V.; Anitha, R.; Marchewka, M. K.; Mohan, S.; Yang, H. F. Conformational, structural, vibrational, electronic and quantum chemical investigations of cis-2-methoxycinnamic acid Journal of Molecular Structure, (1080): 122-136. 2015. 10.1016/j.molstruc.2014.09.083 Arjunan, V.; Marchewka, M. K.; Raj, A.; Yang, H. F.; Mohan, S. Structural and vibrational spectral investigations of melaminium glutarate monohydrate by FTIR, FT-Raman and DFT

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methods Journal of Molecular Structure, (1100): 188-202. 2015. 10.1016/j.molstruc.2015.07.040 Arjunan, V.; Thirunarayanan, S.; Devi, G. D.; Mohan, S. Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by

experimental and DFT methods Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (150): 641-651. 2015.

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position effects Molecular Physics, (113): 3815-3825. 2015. 10.1080/00268976.2015.1067335

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