Theoretical study of the solvatochromism of a donor-acceptor bithiophene

被引：6

作者：

Elias Dominguez, Moises ^{[1
,2
]}

Caroli Rezende, Marcos ^{[2
]}

Marquez, Sebastian ^{[2
]}

机构：

[1] Free Univ Berlin, Inst Chem & Biochem, D-14195 Berlin, Germany

[2] Univ Santiago, Fac Quim & Biol, Santiago, Chile

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 02期

关键词：

Polarization effects; QM/MM simulation; Solvation; Solvatochromic shifts; INTERMOLECULAR POTENTIAL FUNCTIONS; CARLO-QUANTUM-MECHANICS; ORTHO-BETAINE; SHIFT; SOLVENTS; POLARITY; MEROCYANINE; RELAXATION; WATER; DYES;

D O I：

10.1007/s00894-012-1593-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The solvation and the solvatochromic behavior of the 5-(methylthio)-5'-nitro-2,2'-bithiophene 1 in diethyl ether, dichloromethane, acetonitrile, methanol and formamide was theoretically investigated with an iterative molecular and quantum mechanics (QM/MM) approach. Calculated longest-wavelength solvatochromic absorption band of 1, obtained as averages of statistically uncorrelated configurations, including the solute and explicit solvent molecules of the first and second solvation layer, were in excellent agreement with the experimental results.

引用

页码：689 / 696

页数：8

共 50 条

[31] Enhancing Photoinduced Charge Separation through Donor Moiety in Donor-Acceptor Organic Semiconductors [J].

Wang, Tianyang ;

Zhao, Chuanwu ;

Zhang, Linli ;

Lu, Ting ;

Sun, Haiya ;

Bridgmohan, Chelsea N. ;

Weerasinghe, Krishanthi C. ;

Liu, Dongzhi ;

Hu, Wenping ;

Li, Wei ;

Zhou, Xueqin ;

Wang, Lichang .

JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (44) :25263-25275

[32] Spectroscopic study on encapsulation of two structurally similar donor-acceptor dyes in model cyclodextrin nanocavity [J].

Sarkar, Amrita ;

Kedia, Niraja ;

Purkayastha, Pradipta ;

Bagchi, Sanjib .

JOURNAL OF MOLECULAR STRUCTURE, 2014, 1068 :228-236

[33] Solvatochromism and Thermochromism of Fluconazole: An Experimental and Theoretical Study [J].

Olivares, Fernando G. ;

Lazcano, Francisco G. ;

Castillo, Marcelo O. ;

Barua, Maria G. ;

Escalada, Juan P. ;

Vitorino, Graciela Pinto .

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2023, 34 (10) :1380-1397

[34] Influence of spectral characteristics of the pump pulse on the transient absorption of donor-acceptor complexes in polar solvents [J].

Fedunov, R. G. ;

Ivanov, A. I. .

JOURNAL OF RUSSIAN LASER RESEARCH, 2012, 33 (02) :152-165

[35] Electron Donor-Acceptor Interaction Strengthens 2-Methylisoborneol Affinity to Nitrogen-Doped Activated Carbon: A Combined Batch and Theoretical Calculation Study [J].

Huang, Xin ;

Geng, Mengze ;

Yang, Fan ;

Yu, Jianwei ;

Shi, Baoyou ;

Yang, Min .

ACS ES&T WATER, 2023, 3 (09) :3035-3043

[36] Developing Red and Near-Infrared Delayed Fluorescence Emission in Nitrogen-Substituted Donor-Acceptor Polycyclic Hydrocarbon OLED Emitters: A Theoretical Study [J].

Sahoo, Smruti Ranjan ;

Baryshnikov, Glib V. ;

Agren, Hans .

JOURNAL OF PHYSICAL CHEMISTRY A, 2025, 129 (10) :2396-2410

[37] Donor-Acceptor Substituted Carbon Nitride Enables Efficient and Colorful Phosphors [J].

Wu, Ning ;

Sun, Qikun ;

Zhang, Kai ;

Dai, Fangxu ;

Liu, Kang ;

Xu, Jixiang ;

Li, Bin ;

Chen, Xilei ;

Zhang, Mingming ;

Wang, Lei ;

Cao, Qiang ;

Xing, Jun .

ADVANCED OPTICAL MATERIALS, 2025,

[38] Interfacial Donor-Acceptor Engineering of Nanofiber Materials To Achieve Photoconductivity and Applications [J].

Zang, Ling .

ACCOUNTS OF CHEMICAL RESEARCH, 2015, 48 (10) :2705-2714

[39] Cooperativity and intermolecular hydrogen bonding in donor-acceptor complexes of phenol and polyhydroxybenzenes [J].

Lomas, John S. S. ;

Rosenberg, Robert E. E. .

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023, 36 (07)

[40] Excited Charge Transfer States in Donor-Acceptor Fluorescent Phenanthroimidazole Derivatives [J].

Jayabharathi, J. ;

Thanikachalam, V. ;

Sathishkumar, R. .

JOURNAL OF FLUORESCENCE, 2014, 24 (02) :431-444

← 1 2 3 4 5 →