A computational study of the effect of an external electric field on the geometry of selected donor–acceptor complexes

2009 ◽  
Vol 915 (1-3) ◽  
pp. 112-121 ◽  
Author(s):  
Gerhard A. Venter ◽  
Jan Dillen
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Computational Study ◽  
Donor Acceptor

Ammonia borane in an external electric field: structure, charge transfer, and chemical bonding

RSC Advances ◽  
2015 ◽  
Vol 5 (81) ◽  
pp. 65991-65997 ◽  
Author(s):  
Xue Zhang ◽  
Shi-Ling Sun ◽  
Hong-Liang Xu ◽  
Zhong-Min Su
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
External Electric Field ◽  
Chemical Bonding ◽  
Ammonia Borane ◽  
Field Structure ◽  
Donor Acceptor

It is well known that ammonia borane (BH3NH3) is one of the simplest donor–acceptor complexes.

scholarly journals Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field

2021 ◽  
Author(s):  
Nina Sadlej-Sosnowska ◽  
Agnieszka Ocios-Bębenek ◽  
Jan Cz. Dobrowolski ◽  
Dariusz Boczar
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Molecular Electronics ◽  
Energy Gap ◽  
Carbon Chain ◽  
Basis Set ◽  
Polarizability Tensor ◽  
Oh Groups ◽  
Donor Acceptor ◽  
Homo Lumo

AbstractCumulenes and polyynes have the potential to be applied as linear, sp-hybridized, one-dimensional all-carbon nanowires in molecular electronics and optoelectronics. The delocalization and conductivity descriptors of the two π-conjugated systems, heterodisubstituted with the NO2, CN, NH2, and OH groups, were studied using the B3LYP, B3LYP/D3, CAM-B3LYP, and ωB97XD DFT functionals, combined with the aug-cc-pVTZ basis set. Three independent types of molecular descriptors, based on geometry (the HOMA index), electrical properties (trace of the polarizability tensor), and energetic (the HOMO-LUMO energy gap) were shown to be mutually correlated and provided concordant indication that communication through the cumulene chain was considerably better than through the polyyne one. The communication can be tuned by using substituents of significantly different π-electron donor-acceptor properties as well as by the external electric field directed along the carbon chain.

Sign in / Sign up

Export Citation Format

Share Document