Electrostatic Potential at Nuclei

2011 ◽  
pp. 280-317
Author(s):  
Sonia Ilieva ◽  
Boris Galabov
Keyword(s):  
Hydrogen Bonding ◽  
Kinetic Parameters ◽  
Electrostatic Potential ◽  
Computational Approach ◽  
Organic Reactions ◽  
Quantum Mechanical ◽  
Mechanical Quantity ◽  
Substituent Constants

Numerous applications showed that the EPN index, an accurate quantum mechanical quantity, predicts with remarkable accuracy the energy shifts accompanying hydrogen bonding. The theoretically evaluated EPN descriptor correlates also excellently with experimental and theoretically evaluated kinetic parameters for a number of important organic reactions. Based on these findings an efficient computational approach for the evaluation of substituent constants was developed.

Electrostatic Potential at Nuclei

2014 ◽  
pp. 87-122
Author(s):  
Sonia Ilieva ◽  
Boris Galabov
Keyword(s):  
Hydrogen Bonding ◽  
Kinetic Parameters ◽  
Organic Compounds ◽  
Electrostatic Potential ◽  
Original Work ◽  
Computational Approach ◽  
Reactivity Index ◽  
Quantum Mechanical ◽  
Mechanical Quantity ◽  
Substituent Constants

The chapter surveys mostly original work of the authors on the application of the electrostatic potential at nuclei (EPN) as a reactivity index in quantifying hydrogen bonding as well as different reactions of organic compounds. The EPN index was defined and introduced by E. B. Wilson (1962). However, it was first applied as a reactivity index much later in works from our laboratory (Bobadova-Parvanova & Galabov, 1998; Galabov & Bobadova-Parvanova, 1999; Dimitrova, Ilieva, & Galabov, 2002; Cheshmedzhieva, Ilieva, Hadjieva, Trayanova, & Galabov, 2009; Galabov, Cheshmedzhieva, Ilieva, & Hadjieva, 2004; Galabov, Ileiva, & Schaefer, 2006; Galabov, Nikolova, Wilke, Schaefer, & Allen, 2008; Galabov, Ilieva, Hadjieva, Atanasov, & Schaefer, 2008; Koleva, Galabov, Wu, Schaefer, & Schleyer, 2009). Numerous applications showed that the EPN index, an accurate quantum mechanical quantity, predicts with remarkable accuracy the energy shifts accompanying hydrogen bonding. The theoretically evaluated EPN descriptor correlates also excellently with experimental and theoretically evaluated kinetic parameters for a number of important organic reactions. Based on these findings an efficient computational approach for the evaluation of substituent constants was developed.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides

2018 ◽  
Vol 122 (42) ◽  
pp. 8397-8411 ◽  
Author(s):  
Dharitri Das ◽  
Muntazir S Khan ◽  
Gayatree Barik ◽  
Vidya Avasare ◽  
Sourav Pal
Keyword(s):  
Hydrogen Bonding ◽  
Computational Approach ◽  
Dna Nucleobases

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Directional Weak Intermolecular Interactions: σ-Hole Bonding

2010 ◽  
Vol 63 (12) ◽  
pp. 1598 ◽  
Author(s):  
Jane S. Murray ◽  
Kevin E. Riley ◽  
Peter Politzer ◽  
Timothy Clark
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Crystal Engineering ◽  
Molecular Electrostatic Potential ◽  
Weak Interactions ◽  
Halogen Bonding ◽  
Donor Atom ◽  
Weak Intermolecular Interactions ◽  
Special Case

The prototypical directional weak interactions, hydrogen bonding and σ-hole bonding (including the special case of halogen bonding) are reviewed in a united picture that depends on the anisotropic nature of the molecular electrostatic potential around the donor atom. Qualitative descriptions of the effects that lead to these anisotropic distributions are given and examples of the importance of σ-hole bonding in crystal engineering and biological systems are discussed.

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