Printing:This poster is 48” wide by 36” high. It’s designed to be printed on a large

Customizing the Content:The placeholders in this formatted for you. placeholders to add text, or click an icon to add a table, chart, SmartArt graphic, picture or multimedia file.

Tfrom text, just click the Bullets button on the Home tab.

If you need more placeholders for titles, make a copy of what you need and drag it into place. PowerPoint’s Smart Guides will help you align it with everything else.

Want to use your own pictures instead of ours? No problem! Just rightChange Picture. Maintain the proportion of pictures as you resize by dragging a corner.

Beryllium acquiring an extra electron becomes ‘boron’Katie Mendenhall1, Jared Olsen1, Ivan Popov1, Alexander Boldyrev*,1

Utah State University, Logan,UT1 84322-0300

BackgroundThe concept of electronic transmutation states “that an element, by acquiring an extra

electron, begins to have the chemical bonding and geometric structure properties of

compounds composed of neighboring elements.”[1]

Beryllium and boron are neighbors on the Periodic Table, however, they are two very

different elements. Comparatively, the most stable Be5 structure has been computationally

determined to be in the singlet spin-state with a trigonal bipyramid (D3h) geometry (a) [2].

On the other hand, the structure for B5 has been determined to be most stable in the

doublet spin-state with a pentagonal (C2v) geometry (b).

Now the question is, can electronic transmutation transform “a” to be electronically and

structurally similar to “b”?

Results

References[1] Olson, J. K.; Boldyrev, A. I. Chem. Phys. Lett. 2012, 523, 83–86

[2] Srinivas, S.; Jellinek, J. J. Chem. Phys. 2004, 121 (15), 7243–7252

[3] Zhai, H.; Ha, M.-A.; Alexandrova, A. N. J. Chem. Theory Comp. 2015, 11 (5), 2385–2393.

[4] Averkiev, B. B. Ph.D. Thesis, Utah State University, Logan, UT, 2009.

Computational detailsThe global minimum search of the Li5Be5 molecule was performed using the Coalescence

Kick program written by Averkiev [3]. The PBE1PBE/3-21G level of theory was used to per-

form these calculations. Reoptimization and frequency calculations were performed at the

PBE1PBE/6-311++G** level of theory for the lowest energy isomers (ΔE< 20 kcal ∙ mol-1).

Chemical bonding analysis at the PBE1PBE/6-311G level was performed on the lowest

energy species using AdNDP [4]. All calculations were computed by Gaussian 09. Molecular

orbital visualization was conducted using Molekel 5.0.4.8 and molecular structures were

visualized using MOLDEN 3.4 .

ConclusionThe concept of electronic transmutation probably has you thinking that it sounds quite a bit

like alchemy right now. True, alchemist did attempt chemical transmutation, but that

concept is now known to be impossible. However, in the 20th century scientists did discover

nuclear transmutation. So now, in the 21st century, why not consider the concept of

electronic transmutation?

In this presentation, the findings have shown that addition of five electrons to Be5 can

cause it to transform from its original D3h symmetry to a pseudo-C2v symmetry, which is

similar to the C2v symmetry of B5. However, for those who need additional evidence or

would like to no more. Please, visit the links in the further information section. There you

will also see additional electronic transmutations of the Boldeyrev group, such as: boron to

‘carbon’, aluminum to ‘carbon’, phosphorous to ‘sulfur’, nitrogen to ‘oxygen’, and silicon to

‘phosphorous’. Plus, experimental confirmation of electronic transmutation.

AcknowledgementsComputer time from the Centers for High Performance

Computing at Utah State University

Financial support from the National Science Foundation

(grant # CHE-1361413)

Addition of five lithium atoms to the original Be5 cluster resulted in a one electron gain per

beryllium atom. This change in Be5's electronic properties also caused a structural

transformation, which altered it to resemble that of the B5 cluster.

Evidence of this transformation is:

• That the trigonal bipyramid of Be5 adopted a pseudo-C2v symmetry of Li5Be5 through the

transfer of electrons from five lithium atoms (Fig 2).

• Both structures exhibit five, two center two electron (2c-2e) bonds. Occupation number

(ON) for B5 was 1.89-1.97, while Li5Be5 had an ON=1.54-1.70 (Fig. 3).

• Comparison of three center bonding revealed that both structure demonstrated similar

3c-1e bonds; ON = 0.86-0.94 and 0.81-0.89 for B5 and Li5Be5, respectively (Fig. 4).

• That evaluation of 5c-2e bonding in Li5Be5 (ON = 1.88) revealed a similar π-bonding

scheme as observed in B5 (ON = 2.00) (Fig. 3).

5c-2e ON=2.00 |e|

5c-2e ON=1.88 |e|

5 x 2c-2e ON=1.89-1.97 |e| 3c-1αe ON=0.94 |e|

a) b)

Figure 1: a) Most stable Be5 structure, and b) most stable

B5 structure

Figure 2: Donation of five electrons from five lithium (brown) caused the trigonal

bipyramid structure of Be5 (green) (a) to transform in to the pseudo-C2v symmetry of

Li5Be5 (b).

Figure 5: Two different view points of the structures and

results of the 2c-2e AdNDP localization for a) B5 (C2V) and b)

Li5Be5 (pseudo-C2V).

Figure 4: Structures and results of the 3c-1e AdNDP localization for a) B5 (C2V)

and b) Li5Be5 (pseudo-C2V).

Further informationAdditional articles on electronic transmutation available at

http://ion.chem.usu.edu/~boldyrev/public.php

Additional information about me and my research at

http://ion.chem.usu.edu/~boldyrev/katie.html

a) b)

Figure 3: Structures and results of the 2c-2e

AdNDP localization for a) B5 (C2V) and b)

Li5Be5 (pseudo-C2V).

Boron

Lithium

Beryllium

5 x 2c-2e ON=1.54-1.70 |e|

a)

b)

a)

b) b)

a)

3c-1αe ON=0.81 |e|

3c-1αe ON=0.94 |e|3c-1βe ON=0.86 |e|

3c-1βe ON=0.81 |e| 3c-1αe ON=0.89 |e|