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• W1989877344 abstract "Abstract In chemical response the BH 3 and BF 3 molecules undergo the physical process of planar (D 3h ) to pyramidal (C 3v ) reorganization in shape as the condition precedent to the event of chemical reaction under the requirement of symmetry. A frontier orbital and density functional study of the variation of the stability of electronic structures and chemical reactivity of associated with the physical process of D 3h to C 3v geometry reorganization has been performed. The theoretical parameters viz. eigenvalues of HOMO and LUMO, the HOMO and LUMO energy gap, the global hardness and global softness, the chemical potential, the condensed Fukui function, and local softness of B atom, the reaction site, have been computed over a wide range of ∠XBX angles. The nature of variation in the intrinsic chemical reactivity, global and local, of the molecules associated with their geometry reorganization during the chemical event of charge transfer interaction involving their frontier molecular orbitals has been quantitatively explored. The hardness profiles as a function of reaction coordinates are consistent with the principle of maximum hardness (PMH). Results demonstrate that the hardness and softness are not a static and invariable property of molecules but a dynamic and variable function of molecular structure. The hardness parameters and the HOMO–LUMO gap of the molecules are so modified with the distortion of molecular geometry that, after a certain stage of molecular deformation, the profiles of such parameters of the molecules intersect and cross each other, signifying that the relative order of the intrinsic hardness of their equilibrium geometry is reversed. The intrinsically hard molecule BF 3 becomes softer than the intrinsically soft molecule BH 3 as a consequence of structural distortion. The increase in chemical reactivity computed in terms of density functional parameters are transparent and justified in terms of the profiles of the eigenvalues of the frontier orbitals. The profiles of chemical potential reveal the inherent difference in the tendency of backdonation from two molecules. The computed values of Fukui functions and local softness parameters of the B atom site demonstrate that the concept of local softness can be exploited for a theoretical analysis and understanding of the characteristic chemical events of the molecules under consideration. The profiles of the Fukui functions and local softness parameters of the two molecules seem to reflect and reveal their intrinsic difference in the tendency of receiving donation in the LUMO (electrophilicity) and that of backdonation from the HOMO (nucleophilicity) and the inherent difference of overall reactivity of the two molecules by a simultaneous operation of two opposing processes of charge transfer. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003" @default.
• W1989877344 created "2016-06-24" @default.
• W1989877344 creator A5028431448 @default.
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• W1989877344 date "2003-01-01" @default.
• W1989877344 modified "2023-10-09" @default.
• W1989877344 title "Frontier orbital and density functional study of the variation of the hard-soft behavior of monoborane (BH3) and boron trifluoride (BF3) as a function of angles of reorganization from planar (D3h) to pyramidal (C3v) shape" @default.
• W1989877344 cites W1491382181 @default.
• W1989877344 cites W166992284 @default.
• W1989877344 cites W1967105865 @default.
• W1989877344 cites W1972177583 @default.
• W1989877344 cites W1972559800 @default.
• W1989877344 cites W1977417219 @default.
• W1989877344 cites W1977865698 @default.
• W1989877344 cites W1979234604 @default.
• W1989877344 cites W1980890129 @default.
• W1989877344 cites W1981444591 @default.
• W1989877344 cites W1981453798 @default.
• W1989877344 cites W1984907009 @default.
• W1989877344 cites W1986429341 @default.
• W1989877344 cites W1989995263 @default.
• W1989877344 cites W1991222367 @default.
• W1989877344 cites W1991294964 @default.
• W1989877344 cites W1992261940 @default.
• W1989877344 cites W1994970866 @default.
• W1989877344 cites W1997943043 @default.
• W1989877344 cites W2000810379 @default.
• W1989877344 cites W2005877813 @default.
• W1989877344 cites W2007018008 @default.
• W1989877344 cites W2008708918 @default.
• W1989877344 cites W2009458392 @default.
• W1989877344 cites W2011353467 @default.
• W1989877344 cites W2012489872 @default.
• W1989877344 cites W2012848454 @default.
• W1989877344 cites W2014147806 @default.
• W1989877344 cites W2017107639 @default.
• W1989877344 cites W2019225729 @default.
• W1989877344 cites W2022155963 @default.
• W1989877344 cites W2022924763 @default.
• W1989877344 cites W2025004251 @default.
• W1989877344 cites W2026725480 @default.
• W1989877344 cites W2028781077 @default.
• W1989877344 cites W2030082437 @default.
• W1989877344 cites W2032843257 @default.
• W1989877344 cites W2033428136 @default.
• W1989877344 cites W2034887381 @default.
• W1989877344 cites W2034887752 @default.
• W1989877344 cites W2036503595 @default.
• W1989877344 cites W2038168985 @default.
• W1989877344 cites W2038538209 @default.
• W1989877344 cites W2040382948 @default.
• W1989877344 cites W2044202126 @default.
• W1989877344 cites W2045822582 @default.
• W1989877344 cites W2047937197 @default.
• W1989877344 cites W2049806152 @default.
• W1989877344 cites W2062470770 @default.
• W1989877344 cites W2062982547 @default.
• W1989877344 cites W2063013435 @default.
• W1989877344 cites W2064859096 @default.
• W1989877344 cites W2065595454 @default.
• W1989877344 cites W2068559689 @default.
• W1989877344 cites W2069040311 @default.
• W1989877344 cites W2071511577 @default.
• W1989877344 cites W2073705653 @default.
• W1989877344 cites W2078750399 @default.
• W1989877344 cites W2079424193 @default.
• W1989877344 cites W2081597435 @default.
• W1989877344 cites W2083895048 @default.
• W1989877344 cites W2083946044 @default.
• W1989877344 cites W2084170471 @default.
• W1989877344 cites W2086225333 @default.
• W1989877344 cites W2086935005 @default.
• W1989877344 cites W2088743332 @default.
• W1989877344 cites W2090690504 @default.
• W1989877344 cites W2093627190 @default.
• W1989877344 cites W2111131814 @default.
• W1989877344 cites W2118211657 @default.
• W1989877344 cites W3004477464 @default.
• W1989877344 cites W3005051657 @default.
• W1989877344 cites W3209316697 @default.
• W1989877344 cites W4246538139 @default.
• W1989877344 cites W4251444688 @default.
• W1989877344 cites W81057426 @default.
• W1989877344 doi "https://doi.org/10.1002/qua.10482" @default.
• W1989877344 hasPublicationYear "2003" @default.
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