Electronic Nature of B-H-B Bridges and Their Manifestation in Vibrational Spectra of 11-Vertex nido-Carbaboranes

2007 ◽  
Vol 72 (12) ◽  
pp. 1659-1675 ◽  
Author(s):  
Larissa A. Leites ◽  
Elena G. Kononova ◽  
Sergey S. Bukalov
Keyword(s):  
Electronic Structure ◽  
Density Function ◽  
Electron Density ◽  
Vibrational Spectra ◽  
Vibrational Modes ◽  
Aim Analysis ◽  
Electronic Nature ◽  
Electron Density Function ◽  
B3lyp Calculations

AIM analysis of electron density function based on the results of DFT B3LYP calculations was carried out for six 11-vertex nido-carbaboranes containing B-H-B bridges. The vibrational modes of B-H-B bridges were investigated experimentally and theoretically. The results obtained allowed some conclusions about the electronic structure of the species studied and the role of B-H-B bridges in the cage bonding pattern.

Assessing the Role of Water on the Electronic Structure and Vibrational Spectra of Monohydrated l-Aspartic Acid Crystals

2013 ◽  
Vol 13 (11) ◽  
pp. 4844-4851 ◽  
Author(s):  
A. M. Silva ◽  
S. N. Costa ◽  
B. P. Silva ◽  
V. N. Freire ◽  
U. L. Fulco ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Aspartic Acid ◽  
Vibrational Spectra

scholarly journals Multiconfiguration electron density function for the ATSP2K-package

2010 ◽  
Vol 181 (2) ◽  
pp. 426-439 ◽  
Author(s):  
A. Borgoo ◽  
O. Scharf ◽  
G. Gaigalas ◽  
M. Godefroid
Keyword(s):  
Density Function ◽  
Electron Density ◽  
Electron Density Function
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