Keywords: Acridine; Herringbone; π–π stacking; Halogen–halogen interaction; Atoms-in-molecule
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Keywords: 2-AID; 2-acetylindan-1,3-dione; C-form; closed form; O-form; open form; DFT; Density Functional Theory; NBO; Natural Bond Orbital; AIM; Atoms-In-Molecule; IMHB; intramolecular hydrogen bond; BCP; Bond Critical Point; MEPS; molecular electrostatic potentia
Critical assessment of the intramolecular hydrogen bonding (IMHB) interaction in two isomeric hydroxynicotinic acids: A computational approach
Keywords: Density functional theory; Intramolecular hydrogen bonding; Atoms-In-Molecule; Bond critical point; Natural Bond Orbital; Resonance assisted hydrogen bond;
Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state confor
Keywords: Density functional theory; Intramolecular hydrogen bond; Substituted salicylic acid; Atoms-in-molecule; Molecular electrostatic potential; Resonance-assisted hydrogen bonding;
A computational acumen into the relative applicability of geometrical and quantum chemical criteria in assessing intramolecular hydrogen bonding (IMHB) interaction: 5-Halosalicylic acids as representative examples
Keywords: Density functional theory; Intramolecular hydrogen bonding; Atoms-In-Molecule; Natural Bond Orbital; Molecular electrostatic potential; Resonance assisted hydrogen bond;
Evidence for excited-state intramolecular proton transfer in 4-chlorosalicylic acid from combined experimental and computational studies: Quantum chemical treatment of the intramolecular hydrogen bonding interaction
Keywords: 4-Chlorosalicylic acid; ESIPT; Intramolecular H-bond; Natural Bond Orbital; Atoms-In-Molecule; Molecular electrostatic potential surface;
TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction
Keywords: Excited-State Intramolecular Proton Transfer; 10-hydroxybenzo[h]quinoline; Density Functional Theory; Natural Bond Orbital; Atoms-In-Molecule; Hydrogen bond;
Intramolecular nonbonding interactions in organoseleniums: Quantification using a computational thermochemical approach
Keywords: Nonbonding interaction; Ab initio calculations; Density functional calculations; Thermochemical cycle; Atoms-in-Molecule; Organoselenium compounds;