Theoretical Study of Intramolecular, CHX (X = N, O, Cl), Hydrogen Bonds in Thiazole Derivatives

2007 ◽  
Vol 3 (3) ◽  
pp. 681-688 ◽  
Author(s):  
Miguel Castro ◽  
Inés Nicolás-Vázquez ◽  
Jesús I. Zavala ◽  
F. Sánchez-Viesca ◽  
Martha Berros
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Thiazole Derivatives

Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1387-1394 ◽  
Author(s):  
NatháLia B. de Lima ◽  
Victor H. Rusu ◽  
Mozart N. Ramos
Keyword(s):  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Theoretical Study

A theoretical study of red-shifting and blue-shifting hydrogen bonds occurring between imidazolidine derivatives and PEG/PVP polymers

2009 ◽  
Vol 16 (1) ◽  
pp. 119-127 ◽  
Author(s):  
Boaz G. Oliveira ◽  
Maria C. A. Lima ◽  
Ivan R. Pitta ◽  
Suely L. Galdino ◽  
Marcelo Z. Hernandes
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study

Theoretical Study on Second-order Nonlinear Optical Properties of Substituted Thiazole Derivatives

2010 ◽  
Vol 19 (4) ◽  
pp. 332-339 ◽  
Author(s):  
Yong-Jun Liu ◽  
Ying Liu ◽  
Xian Zhao ◽  
Hai-Quan Hu ◽  
Dong-Ju Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Thiazole Derivatives

Two-dimensional sheet based on C–H···N hydrogen bonds within an organic cocrystal: a crystallographic, spectroscopic and theoretical study

2015 ◽  
Vol 27 (7-8) ◽  
pp. 465-470 ◽  
Author(s):  
Dylan Kimball ◽  
James Starnes ◽  
Ryan H. Groeneman ◽  
Herman R. Krueger ◽  
Eric W. Reinheimer
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Two Dimensional

THEORETICAL STUDY OF THE HYDROGEN BOND CHARACTER BETWEEN THE FNO AND HO2 RADICAL

2010 ◽  
Vol 09 (05) ◽  
pp. 925-934 ◽  
Author(s):  
QIN HE ◽  
ZHI-FENG LI
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Basis Sets ◽  
Potential Density ◽  
Geometrical Characteristics ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bonding Site ◽  
Ho2 Radical ◽  
Bond Character

The hydrogen-bonding characters between FNO and HO2 radical are studied systematically with the MPWB1K method and 6-311++G (d, p), aug-cc-PVDZ as well as aug-cc-PVTZ basis sets. The relevant geometrical characteristics, energy properties, and the characters of the intramolecular hydrogen bonds have been reported in this work. In addition, the changes of electrostatic potential density are presented for further understanding the nature of hydrogen bonds and the preference of F atom as the hydrogen-bonding site.

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