TY - JOUR

T1 - Borabenzene and pentafluoroborabenzene adducts with dinitrogen, xenon and krypton

T2 - A quantum-chemical study

AU - Семенов, Сергей Георгиевич

AU - Sigolaev, Yu.F.

PY - 2006/4

Y1 - 2006/4

N2 - Structural parameters of borabenzene and pentafluoroborabenzene molecules and their adducts with N2, Xe, and Kr are calculated by the B3LYP quantum-chemical method. The adducts C6F5B•(N 2, Xe, Kr) are characterized by the formation energies 36, 26, and 8 kcal mol-1, bond lengths 1.45, 2.23, and 2.21 Å, charges +0.2 (N2), +0.4 (Xe), and +0.3 au (Kr), and dipole moments 2.8, 7.0, and 6.0 D, respectively. The adducts C6H5B • (N 2, Xe) have the total energies 18 and 11 kcal mol-1, bond lengths 1.48 and 2.45 Å, charges +0.1 (N2) and +0.3 au (Xe), and dipole moments 0.8 and 4.0 D, respectively. Unsubstituted borabenzene does not form a chemical bond with krypton.

AB - Structural parameters of borabenzene and pentafluoroborabenzene molecules and their adducts with N2, Xe, and Kr are calculated by the B3LYP quantum-chemical method. The adducts C6F5B•(N 2, Xe, Kr) are characterized by the formation energies 36, 26, and 8 kcal mol-1, bond lengths 1.45, 2.23, and 2.21 Å, charges +0.2 (N2), +0.4 (Xe), and +0.3 au (Kr), and dipole moments 2.8, 7.0, and 6.0 D, respectively. The adducts C6H5B • (N 2, Xe) have the total energies 18 and 11 kcal mol-1, bond lengths 1.48 and 2.45 Å, charges +0.1 (N2) and +0.3 au (Xe), and dipole moments 0.8 and 4.0 D, respectively. Unsubstituted borabenzene does not form a chemical bond with krypton.

UR - http://www.scopus.com/inward/record.url?scp=33747828413&partnerID=8YFLogxK

U2 - 10.1134/S1070363206040153

DO - 10.1134/S1070363206040153

M3 - Article

AN - SCOPUS:33747828413

VL - 76

SP - 580

EP - 582

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -