Charge Distributions and Chemical Effects

Fliszár, Sándor

doi:10.1007/978-1-4612-5575-8

Cited by 96 publications

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“…The atomic charge in molecules is fundamental to chemistry. For instance, atomic charge has been used to describe the processes of electronegativity equalization and charge transfer in chemical reactions 29,30 and to model the electrostatic potential outside molecular surfaces [31][32][33] . Mulliken atomic charges calculated at the B3LYP/6-311G(d,p) methods are collected in Table 4.…”

Section: Dft Calculationsmentioning

confidence: 99%

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Murugavel¹,

Vijayakumar²,

Nagarajan³

et al. 2014

J. Chil. Chem. Soc.

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The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C 21 H 20 N 6 O), was synthesized and structurally characterized by elemental analysis, 1 H NMR, 13 C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H…N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H N and C-H N hydrogen bonds, each generating alternate R 2 2 (8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H…O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.

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Section: Dft Calculationsmentioning

confidence: 99%

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Murugavel¹,

Vijayakumar²,

Nagarajan³

et al. 2014

J. Chil. Chem. Soc.

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“…The appropriate expression is (1,2) where zeff are effective nuclear charges (7-9) (e.g., 4 for C), vi = number of atoms attached to i, and (r;)' is the average inverse distance between the Ni electrons of atom i and the nucleus of atom j. KTO' is 1 for H and 0.4287 for C (1, 2, 10).…”

Section: Calculation Of the Aij Parametersmentioning

confidence: 99%

“…The factor $ translates nuclear-electronic into total (potential + kinetic) energy changes (1,2,10,11). The derivatives of the appropriate valence state energy of atom i, c, follow from SCF-Xa calculations (Appendix I).…”

Section: Calculation Of the Aij Parametersmentioning

confidence: 99%

“…The most frequently occurring values are indicated in Table 1. With sp2 carbons, whose charges vary at both the u and IT levels, the aijAqi term becomes a$Aqq + a;Aqy; aU is thus the weighted average of a$ and a; (2). Taking advantage of the relationship (12) Aqy = mAq7, this average is (4)…”

Section: Calculation Of the Aij Parametersmentioning

confidence: 99%

“…The expression indicates how their energies depend on the charges of the bond-forming atoms (1)(2)(3): eg is for a reference bond with net charges qp and qy at atoms i and j, respectively, whereas eij corresponds to modified charges, q, = qy+ Aq, and qj = qy+ Aqj. The av and aji parameters, "measuring" the changes in bond energy accompanying unit charge variations at atoms i and j, respectively, are discussed further below, as well as the E~' s .…”

Section: Introductionmentioning

confidence: 99%

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Charge distributions and chemical effects. XL. Chemical bonds in benzenoid hydrocarbons

Fliszár¹,

Cardinal²,

Baykara³

1986

Can. J. Chem.

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Benzenoid hydrocarbons were examined using a bond energy scheme featuring the role of atomic charges. The latter were conveniently deduced from appropriate correlations between theoretical results and 13C nuclear magnetic resonance shifts. Atomization energies calculated in this manner agree with their experimental counterparts to within 0.36 kcal mol-1 (average deviation). It appears that benzenoid hydrocarbons can be efficiently described in terms of local charge density properties. In the absence of any distinctive specific feature characterizing benzenoids, this particular description of chemical bonds ultimately results in a unifying genealogy smoothly relating to one another the various possible types of CC and CH bonds which are formed by sp2 and sp3 carbons.

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Molecular Surfaces

Mezey¹

1990

Reviews in Computational Chemistry

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Charge Distributions and Chemical Effects

Cited by 96 publications

References 0 publications

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Charge distributions and chemical effects. XL. Chemical bonds in benzenoid hydrocarbons

Molecular Surfaces

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