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CHAPTER – 10
OVERALL CONCLUSION
As said earlier, a great deal of research is currently being directed toward the
goal of accurate prediction of the vibrational spectra of the molecules. In principle,
the stated goad can be reached by known theoretical methods. It would be obviously
be desirable if the quantum mechanical calculation could be done.
In line with the above statement, FT-IR and FT-Raman spectra of eight
molecules were recorded and subjected to the new trends of theoretical methods based
on quantum mechanical computations such as Ab initio HF, MP2 and DFT for the
spectral analyses. A detailed vibrational spectral analysis has been carried out and
assignments of the observed fundamental bands have been proposed on the basis of
peak positions, relative intensities, fundamentals, overtones and combination bands.
The quantum mechanical computations were applied suitable computed aided
software with appropriate basis sets. The difference between the corresponding
wavenumbers (observed and calculated) is very small for most of the fundamentals.
Therefore, the results presented in this work indicate that this level of theory is
reliable for the prediction of both infrared and Raman spectra of the compounds.
The molecular optimized geometrical parameters such as bond length, bond
angle and dihedral angles were calculated and compared with the earlier experimental
literatures. Moreover, thermodynamical parameters (entropy, enthalpy specific
capacity etc), rotational constants, atomic charges and Non linear optical parameters
(polarizabilty, anisotropy, first and second order hyper polarizabilites) were calculated
for the molecules. UV-VIS analysis, Frontier Molecular orbitals (HOMO-LUMO)
analysis and molecular electrostatic potential interpretation were carried out for
pyridine and naphthalene derivatives. In order to investigate the energetic behavior
and dipole moment of the compounds in the gas phase and in solvent full optimization
have been carried out. In order to understand electronic transitions of the compound,
TD-DFT calculations on electronic absorption spectra in gas phase and solvent
(DMSO and Chloroform) were performed.
In this research work, the analysis on various parameters such as bond length,
bond angle, energy, vibrational frequencies, thermodyanamical parameters, other
molecular properties based on the structure and substitution were elaborately
discussed and reported separately. The entire results obtained by this research work
on the basis of substitutions in different rings (benzene, pyridine and naphthalene),
theoretical methods etc., the comparative conclusions are listed below.
Structure of the skeleton in benzene, pyridine, as well as naphthalene is found
to be deformed due to the substitutions. Some bonds are found to be
elongated while some are shortened when compared to the experimental
values. The similar pattern is also obtained in bond angles too.
In the case of benzene derivatives, the bondlength between the C(aromatic)-
C(substitution) atom elongates or shortened depends on the nature of the
substituent. So, the presence of this substitution makes the benzene ring little
distorted from perfect hexagonal structure. The order of elongation of
bondlength between them is such as C(aromatic)-CH3> C(aromatic)-CHCl2>
C(aromatic)-CH2Cl> C(aromatic)-C≡N.
The analysis on Mulliken charges concludes that charge on the corresponding
aromatic carbon where the substitution pattern is connected in the order of C-
C≡N> C-CH2Cl>C-CHCl2>C-CH3 which is absolutely opposite that happened
in bond length variations in benzene.
In the case of naphthalene, the bond length between the ring carbon and the
carbon in the substitution (eg., CH3, CH2Cl), the Mulliken charge on the
corresponding ring carbon are comparatively higher than that in benzene.
All the aromatic CH stretching vibrations are found within the expected range
3000-3100 cm-1
. The methyl and methelene CH stretching vibrations are
observed within the expected range 3000-2800 cm-1
. In all these molecules
there are deviations in frequencies, intensities or in both with respect to the
above expected range, based on the other substitutions in the respective
molecules. The same trend has been observed for CH in-plane and CH out of
plane vibrations.
All the molecules exhibits C=C stretching frequencies between the range
1500-1600 cm-1 and C-C stretching frequency between the range 1500-1400
cm-1. However, there are variations in these values based on the group mass
of the substitutions
The overall vibrational frequencies of different modes show that the
aromaticity of benzene is greater than pyridine than naphthalene.
Functional group vibrations such as OH, C≡N, C=O, COOH, ethyl and methyl
ester etc, are found to be influenced by the nature of the ring to which they are
attached. The other substitutions also influence the above said vibrations.
The HOMO-LUMO analysis in different molecules (pyridine and naphthalene
derivatives) predicted that the HOMO→LUMO transition implies an electron
density transfer. Moreover, lower in the HOMO and LUMO energy gap
explains the eventual charge transfer interactions taking place within the
molecule.
The accurate polarizability computations require usage of flexible basis sets
including polarized and diffused functions as well as of the introduction of
electron correlation methods and also, the electronic polarizability are
remarkably influenced by the presence and position of methyl substituents.
Theoretical calculations give the thermodynamic properties (heat capacity,
entropy and enthalpy) for the compound. It can be observed that these
thermodynamic functions are increasing with temperature ranging from 100 to
700 K due to the fact that the molecular vibrational intensities increase with
temperature.
Commonly, in all the molecules, the theoretically calculated optimized bond
lengths are comparatively larger than the experimental values indicates that
the theoretical calculation refer to isolated molecule in the gas phase while the
experimental results belongs to solid phase.
By analysing the overall results obtained in this research on different
parameters, among different methods, the results obtained by DFT show a
pleasing, accurate and precise qualitative agreement with the experimental
findings by applying suitable scaling factors.
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[20]. Wang J, Ren M, Wang S, Qu Y, Spectrochim. Acta A, 78(3) (2011) 1126-
1132.
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