Quantum chemical calculations with the AIM approach applied to the π-interactions between hydrogen chalcogenides and naphthalene-Reference-Cited by-同舟云学术

Quantum chemical calculations with the AIM approach applied to the π-interactions between hydrogen chalcogenides and naphthalene

Published:2016 Issue:55 Volume:6 Page:49651-49660
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Hayashi Satoko¹²³⁴⁵,Sugibayashi Yuji¹²³⁴⁵,Nakanishi Waro¹²³⁴⁵

Affiliation:

1. Department of Material Science and Chemistry

2. Faculty of Systems Engineering

3. Wakayama University

4. Wakayama

5. 640-8510 Japan

Abstract

The nature of π-interactions in (EH₂)n–*–π(C₁₀H₈) (n = 1 and 2: E = O, S, Se and Te) is elucidated with QTAIM-DFA. They have the character of the vdW-nature of the pure-CS interactions, except for HHTe–*–π(C₁₀H₈), which seems stronger than others.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA04738F

Reference49 articles.

1. W. Nakanishi and S.Hayashi, Theoretical Calculations and NMR Spectroscopy, in Handbook of Chalcogen Chemistry: New Perspectives in Sulfur, Selenium and Tellurium, ed. F. A. Devillanova and W.-W. du Mont, Royal Society of Chemistry, Cambridge, 2nd edn, 2013, vol. 2, ch. 12.4, pp. 373–432

2. Estimates of the ab Initio Limit for Sulfur−π Interactions: The H2S−Benzene Dimer

3. Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

4. Computational Study on the Characteristics of the Interaction in Naphthalene···(H2X)n=1,2 (X = O, S) Clusters

5. Sulfur, Not Too Far Behind O, N, and C: SH···π Hydrogen Bond

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