Electronic control of reactivity using density functional perturbation methods

被引：5

作者：

Vuilleumier, R ^{[1
]}

Sprik, M ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 365卷 / 3-4期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(02)01435-5

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：

Using the relation to chemical hardness we develop an efficient density functional perturbation scheme for the analytic computation of the nuclear gradients of frontier orbital energies. The method is applied to activate three model chemical reactions with biradicaloid transition states, namely ethylene isomerisation, 2 + 2 cycloaddition of ethylene and disrotatory cyclisation of butadiene. Approximate reaction paths are generated by controlled variation of the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：305 / 312

页数：8

共 50 条

[1] STUDY OF VANADATE UNITS USING DENSITY FUNCTIONAL THEORY: ELECTRONIC PROPERTIES AND REACTIVITY
EL Addali, Abdelahad
EL Boukili, Abdellah
Boudad, Lahcen
Zouihri, Hamid
Taibi, M'hamed
Guedira, Taoufiq
[J]. JOURNAL OF CHEMISTRY AND TECHNOLOGIES, 2024, 32 (02): : 294 - 303
[2] Monte Carlo perturbation methods using "virtual density" theory for calculating reactivity due to geometry change
Yamamoto, Toshihiro
Sakamoto, Hiroki
[J]. ANNALS OF NUCLEAR ENERGY, 2018, 119 : 362 - 373
[3] ANALYSIS OF THE ELECTRONIC CORRELATION-ENERGY IN THE LIFH PES USING DENSITY FUNCTIONAL METHODS
PANIAGUA, M
AGUADO, A
[J]. CHEMICAL PHYSICS, 1989, 134 (2-3) : 287 - 296
[4] Relations among several nuclear and electronic density functional reactivity indexes
Torrent-Sucarrat, M
Luis, JM
Duran, M
Toro-Labbé, A
Solà, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (18): : 9393 - 9400
[5] A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited electronic states
Chattaraj, PK
Poddar, A
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (48): : 9944 - 9948
[6] DENSITY-FUNCTIONAL METHODS AND THE SPATAL DISTRIBUTION OF ELECTRONIC CHARGE
LAIDIG, KE
[J]. CHEMICAL PHYSICS LETTERS, 1994, 225 (1-3) : 285 - 292
[7] Theoretical investigation of cyromazine tautomerism using density functional theory and MOller-Plesset perturbation theory methods
Tu, Yi-Shu
Tseng, Yufeng J.
Appell, Michael
[J]. MOLECULAR SIMULATION, 2018, 44 (16) : 1344 - 1352
[8] Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite
Li Yu-qiong
Chen Jian-hua
Chen Ye
Guo Jin
[J]. TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 2011, 21 (08) : 1887 - 1895
[9] Electronic structure and chemical reactivity: Density functional and information-theoretic perspectives
Nalewajski, RF
[J]. ADVANCES IN QUANTUM CHEMISTRY, VOL 43, 2003, 43 : 119 - 184
[10] Maps of current density using density-functional methods
Soncini, A.
Teale, A. M.
Helgaker, T.
De Proft, F.
Tozer, D. J.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (07):

← 1 2 3 4 5 →