Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study

被引：16

作者：

Ferro-Costas, David ^{[1
]}

Vila, Antonio ^{[1
]}

Mosquera, Ricardo A. ^{[1
]}

机构：

[1] Univ Vigo, Dept Quim Fis, Fac Quim, Vigo 36310, Galicia, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 07期

关键词：

ENERGY DECOMPOSITION SCHEME; CONFORMATION; DENSITY; ORIGIN; UNIT;

D O I：

10.1021/jp310534x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The quantum theory of atoms in molecules (QTAIM) has been used to analyze the gauche conformational preference of fluoromethanol and chloromethanol. The analysis of the total atomic population and localization and delocalization indices show trends that are not in line with the hyperconjugative explanation. Energy terms arising from the QTAIM partitioning have been obtained for fluoromethanol, revealing that (i) C-O interaction plays the most significant role in stabilizing the gauche rotamer and (ii) the summation of exchange terms (the only ones that could be related to hyperconjugation) has a smaller weight than electrostatic ones in the energy balance among gauche, anti, and syn conformations; however, they are far from being negligible.

引用

页码：1641 / 1650

页数：10

共 50 条

[31] Two-electron integrations in the quantum theory of atoms in molecules
Pendás, AM
Blanco, MA
Francisco, E
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (10): : 4581 - 4592
[32] Theory of artificial atoms and molecules using semiconductor quantum dots
Kawamura, Kiyoshi
Eto, Mikio
Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, 1999, 38 (1 B): : 366 - 371
[33] Quantum theory of atoms in molecules in condensed charge density space
Wilson, Timothy R.
Eberhart, M. E.
CANADIAN JOURNAL OF CHEMISTRY, 2019, 97 (11) : 757 - 762
[34] DIPOLE MOMENT DETERMINED BY QUANTUM THEORY OF ATOMS IN MOLECULES.
Flensburg, C.
Larsen, S.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1999, 55 : 518 - 518
[35] Revisiting the Foundations of the Quantum Theory of Atoms in Molecules: Toward a Rigorous Definition of Topological Atoms
Nasertayoob, Payam
Shahbazian, Shant
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (04) : 726 - 732
[36] An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect
Khan, Danish
Duarte, Leonardo J.
Popelier, Paul L. A.
MOLECULES, 2022, 27 (15):
[37] Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems
Shahbazian, Shant
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 118 (16)
[38] Unraveling charge transfer processes with the quantum theory of atoms-in-molecules
Vincent Tognetti
Laurent Joubert
Theoretical Chemistry Accounts, 2016, 135
[39] Noncovariant gauge fixing in the quantum Dirac field theory of atoms and molecules
Stokes, Adam
PHYSICAL REVIEW A, 2012, 86 (01):
[40] Relativistic (SR-ZORA) Quantum Theory of Atoms in Molecules Properties
Anderson, James S. M.
Rodriguez, Juan I.
Ayers, Paul W.
Gotz, Andreas W.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (02) : 81 - 86

← 1 2 3 4 5 →