On the nature of copper-hydrogen bonding: AIM and NBO analysis of CuH n (1 ≤ n ≤ 6) complexes

2009 ◽  
Vol 110 (3) ◽  
pp. 524-531 ◽  
Author(s):  
Emilbus A. Uribe ◽  
Martha C. Daza ◽  
José L. Villaveces ◽  
Silvia A. Delgado
Keyword(s):  
Hydrogen Bonding ◽  
Nbo Analysis ◽  
Aim And Nbo

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

Tetrahedron ◽  
2010 ◽  
Vol 66 (44) ◽  
pp. 8551-8556 ◽  
Author(s):  
B.A. Shainyan ◽  
N.N. Chipanina ◽  
T.N. Aksamentova ◽  
L.P. Oznobikhina ◽  
G.N. Rosentsveig ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Nbo Analysis ◽  
Dft Study ◽  
Intramolecular Hydrogen Bonds ◽  
Ft Ir ◽  
Intramolecular Hydrogen ◽  
Derivatives Of ◽  
Aim And Nbo

Intramolecular hydrogen bonding in chemoselective synthesized 2-substituted pyrrole stable phosphorus ylide: GIAO, AIM, and NBO approaches

2012 ◽  
Vol 24 (2) ◽  
pp. 623-635 ◽  
Author(s):  
Mehdi Shahraki ◽  
Sayyed Mostafa Habibi-Khorassani ◽  
Ali Ebrahimi ◽  
Malektaher Maghsoodlou ◽  
Younes Ghalandarzehi
Keyword(s):  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Phosphorus Ylide ◽  
Intramolecular Hydrogen ◽  
Aim And Nbo

Apicophilicity versus Hydrogen Bonding. Intramolecular Coordination and Hydrogen Bonds in N-[(Hydroxydimethylsilyl)methyl]-N,N′-propyleneurea and Its Hydrochloride. DFT and FT-IR Study and QTAIM and NBO Analysis

2014 ◽  
Vol 33 (10) ◽  
pp. 2641-2652 ◽  
Author(s):  
Nina N. Chipanina ◽  
Nataliya F. Lazareva ◽  
Tamara N. Aksamentova ◽  
Alexey Yu. Nikonov ◽  
Bagrat A. Shainyan
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Nbo Analysis ◽  
Intramolecular Coordination ◽  
Ft Ir ◽  
Ir Study

Synthesis, characterization, AIM and NBO analysis of HMX/DMI cocrystal explosive

2013 ◽  
Vol 1048 ◽  
pp. 339-348 ◽  
Author(s):  
He Lin ◽  
Shun-Guan Zhu ◽  
Hong-Zhen Li ◽  
Xin-Hua Peng
Keyword(s):  
Nbo Analysis ◽  
Aim And Nbo

GIAO, DFT, AIM and NBO analysis of the NH···O intramolecular hydrogen-bond influence on the 1 J (N,H) coupling constant in push-pull diaminoenones

2010 ◽  
Vol 48 (9) ◽  
pp. 661-670 ◽  
Author(s):  
Andrei V. Afonin ◽  
Igor A. Ushakov ◽  
Alexander V. Vashchenko ◽  
Evgeniy V. Kondrashov ◽  
Alexander Yu. Rulev
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Nbo Analysis ◽  
Coupling Constant ◽  
Intramolecular Hydrogen ◽  
Aim And Nbo

scholarly journals Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

2012 ◽  
Vol 8 ◽  
pp. 112-117 ◽  
Author(s):  
Tânia A O Fonseca ◽  
Matheus P Freitas ◽  
Rodrigo A Cormanich ◽  
Teodorico C Ramalho ◽  
Cláudio F Tormena ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Quantum Theory ◽  
Intramolecular Hydrogen Bond ◽  
Natural Bond Orbital ◽  
Intramolecular Hydrogen Bonding ◽  
Nbo Analysis ◽  
Conformational Isomerism ◽  
Intramolecular Hydrogen ◽  
Stereoelectronic Interactions

The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H–O intramolecular hydrogen bond, but an unusual C–F···H–O hydrogen-bond and intramolecular C–X···O nonbonding interactions are also present in such compounds.

Topological and NBO analysis of hydrogen bonding interactions involving C–H⋯O bonds

2002 ◽  
Vol 577 (2-3) ◽  
pp. 219-228 ◽  
Author(s):  
Gladis L. Sosa ◽  
Nélida M. Peruchena ◽  
Rubén H. Contreras ◽  
Eduardo A. Castro
Keyword(s):  
Hydrogen Bonding ◽  
Nbo Analysis ◽  
Hydrogen Bonding Interactions
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