Overlap properties of chemical bonds in generic systems including unusual bonding situations
authors Moura, RT; Neto, ANC; Malta, OL; Longo, RL
nationality International
journal JOURNAL OF MOLECULAR MODELING
author keywords Chemical bonds; Overlap properties; Localized molecular orbitals; Polarizability
keywords ELECTRONIC POPULATION ANALYSIS; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; INTENSITY PARAMETERS; WAVE FUNCTIONS; ANOMALOUS PROPERTIES; NATURAL ORBITALS; KINETIC-ENERGY; PAIR BONDS; HYDROGEN
abstract Chemical bond is a ubiquitous and fundamental concept in chemistry, in which the overlap plays a defining role. By using a new approach based on localized molecular orbitals, the overlap properties, e.g., polarizability (alpha) over bar (OP), population p(OP), intra J(OP)(intra), and inter J(OP)(inter) repulsions, and density rho(OP), of polyatomic systems were calculated, analyzed, and correlated. Several trends are shown for these properties, which are rationalized by the balance of some well-known effects, such as, electron donor/withdrawing character and electronegativity. The overlap properties of unusual bonds are also analyzed, revealing an OZn4(OOCH)(6) structure with four equivalent Zn-O chemical bonds with overlap properties like the O-O bond in H2O2, while in protonated methane CH5+, it is observed that a CH3 center dot center dot center dot H-2(+) bond pattern at the equilibrium structure changes to a CH3+center dot center dot center dot H-2 pattern upon dissociation. Charge-shift resonance energies, atom-in-molecule properties, and the lone-pair-bond-weakening effects are related to the overlap properties, which can provide alternative views and insights into chemical bonds.
publisher SPRINGER
issn 1610-2940
isbn 0948-5023
year published 2020
volume 26
issue 11
digital object identifier (doi) 10.1007/s00894-020-04535-w
web of science category Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications
subject category Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
unique article identifier WOS:000582471700001
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journal analysis (jcr 2019):
journal impact factor 1.346
5 year journal impact factor 1.306
category normalized journal impact factor percentile 19.733
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