The pseudo Jahn-Teller effect of puckering in pentatomic unsaturated rings C<sub>4</sub>AE<sub>5</sub>, A = N, P, As, E = H, F, Cl

Ilkhani, Ali R.; MONAJJEMI, Majıd

doi:10.1016/j.comptc.2015.10.006

The pseudo Jahn-Teller effect of puckering in pentatomic unsaturated rings C₄AE₅, A = N, P, As, E = H, F, Cl

Yazarlar (2)

Ali R. Ilkhani Islamic Azad University, Yazd Branch, İran

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Computational and Theoretical Chemistry
Dergi ISSN	2210-271X Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	12-2015
Cilt / Sayı / Sayfa	1074 / 1 / 19–25	DOI	10.1016/j.comptc.2015.10.006
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84944749747&partnerID=MN8TOARS

Özet

Pyrrole, phosphole, arsole, and six of their pentafluoro and pentachloro derivatives (C4AE5) were investigated in order to understand the origin of puckering instability of their planar configurations based on the pseudo Jahn-Teller effect (PJTE) theorem. Optimization and following frequency calculations in the C4AE5 series illuminated that seven compounds in the series such as phosphole derivatives (C4PE5), arsole derivatives (C4AsE5), and pentafluoropyrrole (C4NF5) compound, are unstable in their high-symmetry planar (with C2v symmetry) configuration and all of these seven compounds were puckered to lower Cs symmetry stable geometry. Moreover, due to the vibronic coupling interaction between the ¹A1 ground state, ¹A1' and ¹B1 excited states, the (¹A1+¹A1'+¹B1)〉b1 PJTE problem was found to be the reason of the breaking symmetry phenomena and non-planarity of the C4A pentatomic unsaturated ring in those compounds. Finally, the numerical fitting of adiabatic potential energy surface (APES) cross-sections along the b1 puckering coordination was employed to estimate the vibronic coupling constants of the PJTE problems for seven folded derivatives in the C4AE5 series.

Anahtar Kelimeler

Non-planar unsaturated rings | PJTE | The breaking symmetry in pentatomic rings | Vibronic coupling constant

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	54
Scopus	83

The pseudo Jahn-Teller effect of puckering in pentatomic unsaturated rings C₄AE₅, A = N, P, As, E = H, F, Cl

Dergi Adı	Computational and Theoretical Chemistry
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	2210-271X
E-ISSN	1872-7999
CiteScore	4,7
SJR	0,439
SNIP	0,734

The pseudo Jahn-Teller effect of puckering in pentatomic unsaturated rings C4AE5, A = N, P, As, E = H, F, Cl

Paylaş

The pseudo Jahn-Teller effect of puckering in pentatomic unsaturated rings C₄AE₅, A = N, P, As, E = H, F, Cl