Photochemical ring-opening reactions of oxirane with the Ehrenfest force topology

被引：2

作者：

Nie, Xing ^{[1
,2
,3
]}

Filatov, Michael ^{[1
,2
,3
,4
]}

Kirk, Steven R. ^{[1
,2
,3
]}

Jenkins, Samantha ^{[1
,2
,3
]}

机构：

[1] Hunan Normal Univ, Coll Chem & Chem Engn, Key Lab Chem Biol & Tradit Chinese Med Res, Changsha 410081, Hunan, Peoples R China

[2] Hunan Normal Univ, Coll Chem & Chem Engn, Key Lab Resource Natl, Changsha 410081, Hunan, Peoples R China

[3] Hunan Normal Univ, Coll Chem & Chem Engn, Local Joint Engn Lab New Petrochem Mat & Fine Uti, Changsha 410081, Hunan, Peoples R China

[4] Ulsan Natl Inst Sci & Technol UNIST, Dept Chem, 50 UNIST Gil, Ulsan 44919, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 769卷 / 769期

基金：

中国国家自然科学基金;

关键词：

Photochemistry; Ring-opening reaction; Next Generation QTAIM; Oxirane; Symmetry breaking; INITIO SCF CALCULATIONS; STRESS TENSOR; QUANTUM-THEORY; 3-MEMBERED RINGS; MOLECULES; ATOMS; BEHAVIOR; QTAIM;

D O I：

10.1016/j.cplett.2021.138432

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：

Ehrenfest Force F(r) trajectories were constructed for the C-O ring-opening photo-reactions of oxirane. The F(r) trajectories were constructed in an eigenvector-space corresponding to bond-flexing, bond-twist and bondanharmonicity associated with the least and most preferred directions of charge density accumulation and bond critical point (BCP) sliding respectively. The presence of the torsion of a CH2 group for one of the photoreactions led to greater symmetry breaking and greater reaction pathway preference. Consistency was found from hybrid Ehrenfest Force F(r) trajectories that were constructed using the Ehrenfest Force F(r) BCPs and the stress tensor eigenvectors.

引用

页数：7

共 50 条

[1] Next-generation quantum theory of atoms in molecules for the photochemical ring-opening reactions of oxirane
Bin, Xin
Azizi, Alireza
Xu, Tianlv
Kirk, Steven R.
Filatov, Michael
Jenkins, Samantha
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (16)
[2] OXIRANE RING-OPENING REACTIONS WITH THIOLS CATALYZED BY LANTHANIDE COMPLEXES
VOUGIOUKAS, AE
KAGAN, HB
[J]. TETRAHEDRON LETTERS, 1987, 28 (48) : 6065 - 6068
[3] TRIFLUOROMETHYLTHIOCOPPER CATALYZED OXIRANE RING-OPENING
MUNAVALLI, S
ROHRBAUGH, DK
ROSSO, T
ROSSMAN, DI
ELLZY, MW
FERGUSON, CP
DURST, HD
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 306 - ORGN
[4] Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes
Staykov, Aleksandar
Yoshizawa, Kazunari
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (09): : 3826 - 3834
[5] OXIRANE RING-OPENING OF ANHYDROSUGARS WITH ALKYNYLALUMINATES AND ALKENYLALUMINATES
INGHARDT, T
FREJD, T
[J]. SYNTHESIS-STUTTGART, 1990, (04): : 285 - 291
[6] OXIRANE RING-OPENING BY FORMIC-ACID
ZAHER, FA
ELSHAMI, SM
[J]. GRASAS Y ACEITES, 1990, 41 (4-5) : 361 - 365
[7] OXIRANE RING-OPENING WITH IMIDE-ACIDS
SOLER, H
CADIZ, V
SERRA, A
[J]. ANGEWANDTE MAKROMOLEKULARE CHEMIE, 1987, 152 : 55 - 60
[8] OXIRANE RING-OPENING BY FORMIC-ACID
ZAHER, FA
ELSHAMI, SM
[J]. RESEARCH AND INDUSTRY, 1991, 36 (03): : 191 - 194
[9] PHOTOCHEMICAL RING-OPENING OF BARBITAL
BARTON, H
BOJARSKI, J
MOKROSZ, J
[J]. TETRAHEDRON LETTERS, 1982, 23 (20) : 2133 - 2134
[10] The oxirane ring-opening reaction catalyzed by the metalloenzyme, FosA
Armstrong, RN
Bernat, BA
[J]. ENZYMATIC MECHANISMS, 1999, 27 : 215 - 223

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