Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts

1995 ◽  
Vol 73 (4) ◽  
pp. 483-488 ◽  
Author(s):  
Helena Hagelin ◽  
Jane S. Murray ◽  
Peter Politzer ◽  
Tore Brinck ◽  
Michel Berthelot
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Ionization Energy ◽  
Molecular Electrostatic Potential ◽  
Molecular Surface ◽  
Frequency Shifts ◽  
Average Local Ionization Energy ◽  
Hydrogen Bond Acidity ◽  
Ab Initio Hf

Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface. Keywords: hydrogen bond acidity/basicity, O–H frequency shifts, molecular electrostatic potential.

Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes

2019 ◽  
Vol 48 (43) ◽  
pp. 16222-16232 ◽  
Author(s):  
Ivan Kodrin ◽  
Mladen Borovina ◽  
Luka Šmital ◽  
Jesús Valdés-Martínez ◽  
Christer B. Aakeröy ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Coordination Complexes ◽  
Hydrogen Bond Acceptor

Molecular electrostatic potential values (MEP) at competing hydrogen-bond acceptor sites provided guidelines for predicting supramolecular connectivity in a set of Cu(ii) acac-based complexes.

scholarly journals Theoretical Evaluation on The Interaction Between Triglycerides and Methylxanthines Using Density Functional Theory B3LYP/6-31G(d,p) and Molecular Electrostatic Potential

2020 ◽  
Vol 33 (1) ◽  
pp. 171-178
Author(s):  
N.F.M. Azmi ◽  
R. Ali ◽  
A.A. Azmi ◽  
M.Z.H. Rozaini ◽  
K.H.K. Bulat ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Basis Set ◽  
Individual Species ◽  
Interaction Energies ◽  
Binding Interaction ◽  
Functional Theory

The binding, interaction and distortion energies between the main triglycerides, palmitic-oleic-stearic (POS) in cocoa butter versus palmitic-oleic-palmitic (POP) in refined, bleached and deodorized (RBD) palm oil with cocoa′s methylxanthines (caffeine, theobromine, and theophylline) during the production of chocolate were theoretically studied and reported. The quantum mechanical software package of Gaussian09 at the theoretical level of density functional theory B3LYP/6-31G(d,p) was employed for all calculations, optimization, and basis set superposition errors (BSSE). Geometry optimizations were carried out to the minimum potential energy of individual species and binary complexes formed between the triglycerides, methylxanthines and polyphenols. The interaction energies for the optimized complexes were then corrected for the BSSE using the counterpoise method of Boys and Bernardi. The results revealed that the binding energy and interaction energy between methylxanthine components in cocoa powder with triglycerides were almost of the same magnitude (13.6-14.5 and 3.4-3.7 kJ/mol, respectively), except for the binary complex of POS-caffeine (25.1 and 10.7 kJ/mol, respectively). Based on the molecular geometry results, the hydrogen bond length and angle correlated well with the interaction energies. Meanwhile, the POS-caffeine complex with two higher and almost linear bond angles showed higher binding and interaction energies as compared to the other methylxanthines. Therefore, a donor-acceptor analysis showed that the hydrogen bond strength was proven using the molecular electrostatic potential (MEP), which resulted in parallel outcomes. The research results were believed to be one of the factors that contributed to the rheological behaviour and sensory perception of cocoa products, especially chocolate.

Ab initio studies on the molecular electrostatic potential of C50

2006 ◽  
Vol 776 (1-3) ◽  
pp. 47-51 ◽  
Author(s):  
Dong-Lai Wang ◽  
Hong-Tao Shen ◽  
Hui-Min Gu ◽  
Yu-Chun Zhai
Keyword(s):  
Ab Initio ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential

Molecular electrostatic potential dependent selectivity of hydrogen bonding

2015 ◽  
Vol 39 (2) ◽  
pp. 822-828 ◽  
Author(s):  
Christer B. Aakeröy ◽  
Tharanga K. Wijethunga ◽  
John Desper
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Hydrogen Bond Interactions

A molecular electrostatic potential based approach for anticipating the outcome of hydrogen-bond interactions in a competitive scenario is described.

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