Density functional study of dimers of dimethylnitramine

Politzer, Peter; Concha, Monica C.; Murray, Jane S.

doi:10.1002/1097-461x(2000)80:2<184::aid-qua12>3.0.co;2-o

Cited by 66 publications

(20 citation statements)

References 53 publications

(21 reference statements)

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“…The MEP is suited best for identifying sites for intra-and intermolecular interactions [41,43]. When an intra-or intermolecular interaction takes place, the electrostatic potential of the negative atom becomes less negative and the positive region on the other atom becomes less positive [41][42][43][44].…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

“…When an intra-or intermolecular interaction takes place, the electrostatic potential of the negative atom becomes less negative and the positive region on the other atom becomes less positive [41][42][43][44]. We used the values of MEP that correspond to the surface as determined from points with electronic density, q = 0.0004 au.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

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Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

Demirtaş

Dege

İçbudak

et al. 2012

J Inorg Organomet Polym

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The crystal structure of the title compound, C 32 H 40 Ca 4 N 8 O 36 S 8 , was determined at 296 K. The parameters that belong to this structure are a = 12.9812(9) Å , b = 7.0377(3) Å , c = 16.3973(12) Å , b = 109.175(5) o and Z = 4. The complex crystallizes in the centrosymmetric monoclinic space group P2 1 /c and calcium(II) has eight coordination. The crystal structure indicates a two dimension coordination polymer with three intralayer hydrogen bonds. The crystal structure with at the acesulfamato ligands and Ca 2? ion is the first synthesized two-dimensional polymeric structure. The geometric parameters, which are obtained from X-ray determination, and the theoretical parameters, which are calculated by using density functional theory (B3LYP) with the 6-31G basis sets, are compared. Experimental IR, theoretical IR calculations, molecular electrostatic potential and frontier molecular orbital calculations are presented.

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Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

Demirtaş

Dege

İçbudak

et al. 2012

J Inorg Organomet Polym

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“…The determining of MEP region is best suit for identifying sites for intra-and inter-molecular interactions. 40 According to the MEP surface of the compound (I), the weak negative region associated with N1 atom and also the weak positive region by the nearby H1 atom. It can be indicative of an intramolecular (O1-H1 ... N1) hydrogen bonding in the compound (I).…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

Zeyrek¹

2013

Journal of the Korean Chemical Society

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ABSTRACT. Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (µ), linear polarizability (α), and first-order hyperpolarizability (β) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

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“…These sites give information concerning the region from where the compound can have metallic bondings and intermolecular interactions. The MEP is best suited for identifying sites for intra-and intermolecular interactions [62]. So, Fig.…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

et al. 2011

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The Schiff base compound (Z)-1-((4-phenylamino)phenylamino)methylene)naphthalen-2(1H)-one has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d,p) basis set. Calculated results show that density functional theory DFT and HF can well reproduce the structure of the title compound. Using the time-dependent density functional theory (TD-DFT) and Hartree-Fock (TD-HF) methods, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and experimental ones is determined. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the title compound decreases with increasing polarity of the solvent. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital analysis (NBO), and non-linear optical (NLO) properties were performed at B3LYP/6-31G(d,p) level of theory.

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Density functional study of dimers of dimethylnitramine

Cited by 66 publications

References 53 publications

Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

Experimental and computational studies on (Z)-1-((4-phenylamino)phenylamino)-methylene)naphthalen-2(1H)-one

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