σ*-Aromaticity in Three-Membered Rings

被引：0

作者：

Andreas Göller

Tim Clark

机构：

[1] Institut für Physikalische Chemie,

[2] Friedrich-Schiller-Universität Jena,undefined

[3] Lessingstraße 10,undefined

[4] D-07743 Jena,undefined

[5] Germany,undefined

[6] E-mail: goeller@pc04.chemie.uni-jena.de,undefined

[7] Computer Chemie Centrum,undefined

[8] Friedrich-Alexander-Universität Erlangen-Nürnberg,undefined

[9] Nägelsbachstraße 25,undefined

[10] D-91052 Erlangen,undefined

[11] Germany,undefined

来源：

Molecular modeling annual | 2000年 / 6卷

关键词：

Keywordsσ*-aromaticity, Hyperconjugation, ab initio calculations, Phosphorus rings, Weak interactions;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The structures and energies of unsaturated three-membered rings of the general formula (CH)2XYnm, with charge = m and n substituents Y at X (Y = fluorine, chlorine, bromine, hydrogen, X = phosphorus, silicon, nitrogen, carbon) are compared to their saturated analogs. The structures were optimized with B3LYP/6-311+G(2d,p) and at MP2/6-31+G(d), with single point energy calculations on the latter geometries at MP4SDTQ/6-31+G(d).

引用

页码：133 / 149

页数：16

共 50 条

[1] σ*-aromaticity in three-membered rings
Göller, A
Clark, T
JOURNAL OF MOLECULAR MODELING, 2000, 6 (02) : 133 - 149
[2] Direct assessment of sigma-aromaticity in three-membered rings by perturbation theory
Furusaki, A
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 362 (03): : 365 - 377
[3] Adaptive σ-Aromaticity in an Unsaturated Three-Membered Ring
Huang, Yuanyuan
Dai, Chenshu
Zhu, Jun
CHEMISTRY-AN ASIAN JOURNAL, 2020, 15 (21) : 3444 - 3450
[4] Aromaticity and antiaromaticity in monoheterocyclic three-membered rings: Application of natural bond orbital theory
Brydon, Samuel C. C.
White, Jonathan M. M.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023, 36 (03)
[5] Vibrational overtone spectroscopy of three-membered rings
Hsieh, Shizuka
Miller, Benjamin J.
Sodergren, A. Helena
Kjaergaard, Henrik G.
JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (25): : 5415 - 5421
[6] Dinuclear Pathways for the Activation of Strained Three-Membered Rings
Rounds, Heather R.
Zeller, Matthias
Uyeda, Christopher
ORGANOMETALLICS, 2018, 37 (04) : 545 - 550
[7] Specificity of internal rotation in aldehydes with three-membered rings
Bataev, Vadim A.
Styopin, Sergey S.
MENDELEEV COMMUNICATIONS, 2023, 33 (03) : 416 - 418
[8] Asymmetric organocatalytic journey into the world of three-membered rings
Meninno, Sara
Lattanzi, Alessandra
CATALYSIS TODAY, 2017, 285 : 39 - 48
[9] The enthalpies of vaporization of some hydrocarbons with three-membered rings
Pashchenko, L. L.
Kuznetsova, T. S.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 81 (11) : 1738 - 1742
[10] The enthalpies of vaporization of some hydrocarbons with three-membered rings
L. L. Pashchenko
T. S. Kuznetsova
Russian Journal of Physical Chemistry A, 2007, 81 : 1738 - 1742

← 1 2 3 4 5 →