Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline

被引：13

作者：

Dai, Yulan ^{[1
]}

Guo, Meiyuan ^{[1
]}

Peng, Jingdong ^{[1
]}

Shen, Wei ^{[1
]}

Li, Ming ^{[1
,2
]}

He, Rongxing ^{[1
,2
]}

Zhu, Chaoyuan ^{[3
,4
]}

Lin, Sheng Hsien ^{[3
,4
]}

机构：

[1] Southwest Univ, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China

[2] Southwest Univ, Educ Minist, Key Lab Luminescence & Real Time Anal, Chongqing 400715, Peoples R China

[3] Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 300, Taiwan

[4] Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 300, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 556卷

基金：

中国国家自然科学基金;

关键词：

PI-PI-INTERACTIONS; AB-INITIO; DENSITY FUNCTIONALS; BENZENE DIMER; GAS-PHASE; MECHANISM;

D O I：

10.1016/j.cplett.2012.11.061

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：

In the present letter we investigate the noncovalent interactions in the mixed coaggregates of 1,3,5-triphenyl-2-pyrazoline (TPP) and 1,4-dicyanonaphthalene (DCN) and their influence on the excited-state properties of the TPP-DCN. The theoretical results show that the pi-pi stacking interactions play an important role in the noncovalent interactions of the TPP-DCN coaggregates. The effect of the pi-pi interactions on the excited-state properties of the TPP-DCN is also fully investigated, and the results indicate that the TPP and DCN do not form an intermolecular charge-transfer complex in the ground state, whereas they form an exciplex in the excited state. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：230 / 236

页数：7

共 50 条

[21] A theoretical study on the excited-state deactivation paths for the A-5FU dimer
Yu, Xue-fang
Fu, Ting-he
Xiao, Bo
Yu, Hong-yuan
Li, Qingzhong
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (30) : 16089 - 16106
[22] PULSE RADIOLYTIC STUDY OF THE TRIPLET EXCITED-STATE OF NAPHTHALENE IN MIXED-SOLVENTS
KAPOOR, SK
GOPINATHAN, C
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY-ARTICLES, 1991, 150 (02): : 427 - 433
[23] THE TRIPLET EXCITED-STATE OF NAPHTHALENE IN MIXED-SOLVENTS - A PULSE RADIOLYTIC STUDY
KAPOOR, S
GOPINATHAN, C
IYER, RM
RADIATION PHYSICS AND CHEMISTRY, 1991, 37 (02): : 267 - 271
[24] RELAXED EXCITED-STATE OF F-CENTER AND ITS INTERACTION WITH DIVALENT IMPURITY COMPLEXES
KOJIMA, K
EBATA, S
TAMURA, A
KOJIMA, T
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1976, 40 (05) : 1397 - 1405
[25] Influence of the alkyl chain length on the excited-state properties of 4-dialkyl-benzonitriles.: A theoretical DFT/MRCI study
Parusel, ABJ
Köhler, G
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 84 (02) : 149 - 156
[26] Experimental and theoretical study of the excited-state tautomerism of 6-azauracil in water surroundings
Yankov, Evelin P.
Bakalska, Rumyana I.
Horkel, Ernst
Svatunek, Dennis
Delchev, Vassil B.
CHEMICAL PHYSICS, 2018, 515 : 663 - 671
[27] THEORETICAL-STUDY OF ACID-CATALYZED HYDRATION OF GROUND AND EXCITED-STATE ACETYLENES
YATES, K
MARTIN, P
CSIZMADIA, IG
PURE AND APPLIED CHEMISTRY, 1988, 60 (02) : 205 - 207
[28] Revised the excited-state intramolecular proton transfer direction of the BTHMB molecule: A theoretical study
Su, Xing
Zhou, Qiao
Li, You
Cao, Bifa
Li, Bo
Zhang, Xin
Yin, Hang
Shi, Ying
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2021, 249
[29] Theoretical characterization of the excited-state structures and properties of phenol and its one-water complex
Fang, WH
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (03): : 1204 - 1211
[30] Theoretical study of the excited-state reaction paths of the OH and NH dissociation processes in barbituric acid
Delchev, Vassil B.
Ivanova, Iva P.
MONATSHEFTE FUR CHEMIE, 2012, 143 (08): : 1141 - 1150

← 1 2 3 4 5 →