Quantum-chemical modelling of the reactivity of charcoal surface double bonds

被引：1

作者：

Bykov, D. A. ^{[1
]}

Zaderko, A. N. ^{[1
]}

Datsyuk, A. M. ^{[2
]}

Diyuk, V. E. ^{[1
]}

Yatsimirskii, V. K. ^{[1
]}

Lobanov, V. V. ^{[2
]}

机构：

[1] Taras Shevchenko Kyiv State Univ, UA-01601 Kiev, Ukraine

[2] Natl Acad Sci Ukraine, OO Chuiko Inst Surface Chem, UA-03164 Kiev, Ukraine

来源：

THEORETICAL AND EXPERIMENTAL CHEMISTRY | 2008年 / 44卷 / 01期

关键词：

activated charcoal; reactivity; bromination; quantum-chemical calculations; double bonds;

D O I：

10.1007/s11237-008-9005-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

LCAO MO SCF calculations using the 3-21G basis were used to study the electronic and three-dimensional structure of several polycyclic aromatic hydrocarbons as models for the surface of activated charcoal. Localized carbon-carbon double bonds capable of adding electrophilic reagents were found on the periphery of these molecules. The reactivity of the peripheral C=C bonds was evaluated relative to consecutive bromination reactions of the C54H18 molecule.

引用

页码：32 / 36

页数：5

共 50 条

[1] Quantum-chemical modelling of the reactivity of charcoal surface double bonds
D. A. Bykov
A. N. Zaderko
A. M. Datsyuk
V. E. Diyuk
V. K. Yatsimirskii
V. V. Lobanov
Theoretical and Experimental Chemistry, 2008, 44 : 32 - 36
[2] Quantum-chemical modelling of fluoroalkene reactions
Fokin, AV
Landau, MA
USPEKHI KHIMII, 1998, 67 (01) : 28 - 38
[3] Quantum-Chemical Simulation and Solution of the Inverse Spectroscopic Problem for Phosphorus Compounds With Double Bonds
Sadriddinzoda, F.
Ismoilov, Sh
XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY, 2010, 1267 : 560 - 561
[4] Study of correlations for dihydrogen bonds by quantum-chemical calculations
Grabowski, SJ
CHEMICAL PHYSICS LETTERS, 1999, 312 (5-6) : 542 - 547
[5] Quantum-chemical modeling of strength of organometallic bonds in oil
Kh. M. Kadiev
A. M. Gyul’maliev
S. N. Khadzhiev
Petroleum Chemistry, 2015, 55 : 609 - 617
[6] QUANTUM-CHEMICAL STUDY OF COMPLEXES WITH HYDROGEN-BONDS
ZHIDOMIROV, GM
ZHANPEISOV, NU
KHIMICHESKAYA FIZIKA, 1992, 11 (05): : 670 - 677
[7] Quantum-Chemical Modeling of Strength of Organometallic Bonds in Oil
Kadiev, Kh. M.
Gyul'maliev, A. M.
Khadzhiev, S. N.
PETROLEUM CHEMISTRY, 2015, 55 (08) : 609 - 617
[8] QUANTUM-CHEMICAL CALCULATIONS OF THE ELECTRONIC PARAMETERS OF DOUBLE-BONDS BETWEEN VINYL MONOMERS AND HETEROATOMS
IGNATOV, SK
SEMCHIKOV, YD
IZVOLENSKII, VV
VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA A & SERIYA B, 1995, 37 (04): : 709 - 712
[9] QUANTUM-CHEMICAL STUDY OF THE INTERACTIONS OF PI-ORBITALS OF DOUBLE-BONDS IN DIVINYL COMPOUNDS
SHORYGIN, PP
ISAEV, AN
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1989, 38 (02): : 260 - 262
[10] The structure of DNA fragments: Quantum-chemical modelling
Gorb, Leonid
Shishkin, Oleg V.
Zubatiuk, Tetiana
BBA ADVANCES, 2023, 3

← 1 2 3 4 5 →