Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions

2009 ◽  
Vol 122 (5-6) ◽  
pp. 325-332 ◽  
Author(s):  
Carolina Estarellas ◽  
Daniel Escudero ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers

2011 ◽  
Vol 115 (18) ◽  
pp. 4691-4700 ◽  
Author(s):  
Robert W. Góra ◽  
Robert Zaleśny ◽  
Agnieszka Zawada ◽  
Wojciech Bartkowiak ◽  
Bartłomiej Skwara ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Electric Properties ◽  
Ab Initio Study ◽  
Hcn Oligomers

Can BB triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X–H···π interactions between OCBBCO and HF, HCl, HCN or H2C2

2008 ◽  
Vol 455 (1-3) ◽  
pp. 32-37 ◽  
Author(s):  
Fu-de Ren ◽  
Duan-lin Cao ◽  
Wen-liang Wang ◽  
Jian-long Wang ◽  
Yong-xiang Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Triple Bond ◽  
Proton Acceptor ◽  
Ab Initio Study ◽  
Π Interactions

Effects of Substituting Group on the Hydrogen Bonding in Phenol−H2O Complexes:  Ab Initio Study

2003 ◽  
Vol 107 (1) ◽  
pp. 131-139 ◽  
Author(s):  
Doo-Sik Ahn ◽  
Sung-Woo Park ◽  
Sungyul Lee ◽  
Bongsoo Kim
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study

Influence of intermolecular amide hydrogen bonding on the geometry, atomic charges, and spectral modes of acetanilide: An ab initio study

Laser Physics ◽  
2006 ◽  
Vol 16 (8) ◽  
pp. 1253-1263 ◽  
Author(s):  
J. Binoy ◽  
N. B. Prathima ◽  
C. Murali Krishna ◽  
C. Santhosh ◽  
I. Hubert Joe ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Atomic Charges ◽  
Ab Initio Study ◽  
Amide Hydrogen
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