Published April 2006 | Version v1
Journal article Metadata-only

Borabenzene and pentafluoroborabenzene adducts with dinitrogen, xenon and krypton: a quantum-chemical study

Creators

  • 1. Sankt-Peterburgskij Gosudarstvennyj Univ., Sankt-Peterburg (Russian Federation)

Description

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 · (N2, Xe, Kr) are characterized by the formation energies 36, 26, and 8 kcal mol-1, bond lengths 1.45, 2.23, and 2.21 A, 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 · (N2, Xe) have the total energies 18 and 11 kcal mol-1, bond lengths 1.48 and 2.45 A, 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

Abstract (Russian)

Квантовохимическим методом B3LYP вычислены структурные параметры молекул борабензола, пентафторборабензола и их аддуктов c N2, Xe u Kr. Аддукты C6F5B·(N2, Xe, Кr) характеризуются энергиями образования 36, 26, 8 ккал/молъ, длинами связей 1.45, 2.23, 2.21 А, зарядами N2 +0.2, Xe +0.4, Кr +0.3 а. е. и диполъными моментами 2.8, 7.0, 6.0 Д соответственно. Аддукты C6H5B·(N2, Xe) имеют энергии 18 и 11 ккал/моль, длины связей 1.48 и 2.45 А, заряды N2 +0.1 и Xe +0.3 и диполъные моменты 0.8 и 4.0 Д соответственно. С криптоном незамещенный борабензол химической связи не образует

Additional details

Additional titles

Original title (Russian)
Аддукты борабензола и пентафторборабензола с диазотом, ксеноном и криптоном: квантовохимическое исследование

Publishing Information

Journal Title
Zhurnal Obshchej Khimii
Journal Volume
76
Journal Issue
4
Journal Page Range
p. 610-612
ISSN
0044-460X
CODEN
ZOKHA4

INIS

Country of Publication
Russian Federation
Country of Input or Organization
Russian Federation
INIS RN
37106672
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ADDUCTS; AROMATICS; BOND LENGTHS; CHEMICAL BONDS; DIPOLE MOMENTS; EFFECTIVE CHARGE; ENERGY; HETEROCYCLIC COMPOUNDS; KRYPTON; MOLECULAR STRUCTURE; NITROGEN; ORGANIC BORON COMPOUNDS; ORGANIC FLUORINE COMPOUNDS; XENON
Descriptors DEC
DIMENSIONS; ELEMENTS; FLUIDS; GASES; LENGTH; NONMETALS; ORGANIC COMPOUNDS; ORGANIC HALOGEN COMPOUNDS; RARE GASES

Optional Information

Notes
11 refs., 2 figs.