Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations

2021 ◽  
pp. 113560
Author(s):  
Pradyumna Mazumdar ◽  
Diganta Choudhury
Keyword(s):  
Aim And Nbo

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

Erratum for “β-Aminoacrolein: An Ab initio, AIM and NBO Study”

2008 ◽  
Vol 108 (6) ◽  
pp. 1207-1207
Author(s):  
Isaac Jimenez-Fabian ◽  
Abraham F. Jalbout ◽  
Effat Moshfeghi ◽  
Heidar Raissi
Keyword(s):  
Ab Initio ◽  
Aim And Nbo

A DFT, AIM and NBO study of isoniazid drug delivery by MgO nanocage

2019 ◽  
Vol 469 ◽  
pp. 103-112 ◽  
Author(s):  
Isa Ravaei ◽  
Mojtaba Haghighat ◽  
S.M. Azami
Keyword(s):  
Drug Delivery ◽  
Aim And Nbo

Anion–π interactions: CP-corrected vs. standard optimisation, AIM and NBO analyses

2008 ◽  
Vol 34 (7) ◽  
pp. 689-697 ◽  
Author(s):  
Ali Ebrahimi ◽  
Mostafa Habibi ◽  
Omid Sayyad
Keyword(s):  
Π Interactions ◽  
Aim And Nbo

METAL ION-LIGAND INTERACTION: HSAB PRINCIPLE VERSUS NBO AND AIM VIEW POINTS

2006 ◽  
Vol 05 (01) ◽  
pp. 87-98 ◽  
Author(s):  
AFSHAN MOHAJERI ◽  
MARYAM ABASI
Keyword(s):  
Metal Ions ◽  
Metal Ion ◽  
Hard Metal ◽  
Quantitative Model ◽  
Interaction Energies ◽  
Ligand Interaction ◽  
Hsab Principle ◽  
Soft Metal ◽  
Aim And Nbo ◽  
Soft Acid

Ab initio calculations were performed to study the applicability and reliability of the semi quantitative model based on the local hard-soft acid-base principle in studying the interaction of metal ions with ligands. The particular attention is devoted to the interaction of CO , CN - and SCN - as the base with some hard metal ions ( Li +, Na +, K +) and some soft metal ions ( Pd +2, Ag +2, Cd +2) as acids. The interaction energies were calculated using the HSAB principle and compared with the values obtained by the conventional MP2 method. The results show that the HSAB principle does not work in many cases and it fails to predict correct values for interaction energies. The AIM and NBO analyses were also performed to characterize the nature of the metal ion-ligand interaction. It is found that the charge transfers have great significance in the interaction of metal ions with ligands.

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