scholarly journals Density Functional Theory, Natural Bond Orbital and Atoms in Molecule Analyses on the Hydrogen Bonding Interactions in 2-chloroaniline-Carboxylic Acids

2015 ◽  
Vol 31 (2) ◽  
pp. 897-906 ◽  
Author(s):  
M. Chandra Sekhar ◽  
A Venkatesulu ◽  
T Mohan ◽  
M Gowrisankar
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Carboxylic Acids ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions

Theoretical studies of hydrogen bonding interactions between novolac resin and DMP-30

RSC Advances ◽  
2016 ◽  
Vol 6 (115) ◽  
pp. 114560-114565 ◽  
Author(s):  
Zhang Jian ◽  
Xiaomeng Yang ◽  
Dong Chen ◽  
Yang Qian
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Epoxy Resin ◽  
Density Functional ◽  
Theoretical Studies ◽  
Curing Agent ◽  
Novolac Resin ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions

Hydrogen bonding complexes of novolac resin and DMP-30 were investigated with dispersion-corrected density functional theory at the B3LYP-D3/6-31G** level. The results show that the complexes can be used as a latent curing agent for epoxy resin.

Mechanism and origins of gold-catalyzed domino cyclization to spiroindolines: the role of periplanar cooperation and hydrogen bonding interactions

2020 ◽  
Vol 7 (13) ◽  
pp. 1663-1670 ◽  
Author(s):  
Yunhe Li ◽  
Xiang Zhao
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Hydrogen Bonding Interactions

The detailed mechanism and origins of gold-catalyzed domino cyclization to indoloazocines are systematically studied by density functional theory.

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