The Experts below are selected from a list of 21 Experts worldwide ranked by ideXlab platform
Qianhuan Dai - One of the best experts on this subject based on the ideXlab platform.
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Rotational energy barriers of the N-N bond in N-nitroso compounds by MNDO Calculation and their related carcinogenicities
Journal of Molecular Structure: THEOCHEM, 1993Co-Authors: Qianhuan DaiAbstract:Abstract The rotational energy barriers of some symmetrical N-nitroso compounds (NNGs) ( N -nitrosodimethylamine, N -nitrosodiethylamine, N -nitrosodiphenylamine and N -nitrosocarbazole) were calculated using the MNDO method. The calculated values are consistent with the experimental values. In addition, predictive Calculations of the rotational energy barriers of some asymmetric NNCs (TV-nitrosomethyl-2-oxopropylamine and N -nitrosoethylmethylamine) for which no experimental values are available were carried out using the MNDO method. The significance of the rotational barriers in carcinogenesis is discussed.
Hartmut B Stegmann - One of the best experts on this subject based on the ideXlab platform.
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2 p dimethylaminophenyl indan 1 3 dione 2 yl radical endor and esr studies and MNDO Calculation
Magnetic Resonance in Chemistry, 1995Co-Authors: M V Motyakin, L M Pisarenko, Paul Schuler, Hartmut B StegmannAbstract:ENDOR and ESR spectra of the 2-(p-Dimethylaminophenyl)indan-1,3-dione-2-yl radical were measured in toluene and diethyl phthalate at 350 K. A solvent dependence of the coupling constants was observed. Using the MNDO method, the optimized structure of the radical and the spin population distribution were derived.
M V Motyakin - One of the best experts on this subject based on the ideXlab platform.
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2 p dimethylaminophenyl indan 1 3 dione 2 yl radical endor and esr studies and MNDO Calculation
Magnetic Resonance in Chemistry, 1995Co-Authors: M V Motyakin, L M Pisarenko, Paul Schuler, Hartmut B StegmannAbstract:ENDOR and ESR spectra of the 2-(p-Dimethylaminophenyl)indan-1,3-dione-2-yl radical were measured in toluene and diethyl phthalate at 350 K. A solvent dependence of the coupling constants was observed. Using the MNDO method, the optimized structure of the radical and the spin population distribution were derived.
H Yilmaz - One of the best experts on this subject based on the ideXlab platform.
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structural stability and energetics of the phosphorus microclusters p2 to p10 an MNDO Calculation
ChemInform, 1992Co-Authors: H YilmazAbstract:Abstract The geometries of the low-lying isomers of phosphorus P 2 to P 10 were calculated using the semiempirical modified neglect of diatomic overlap method. It was found that, in those cases (P 2 and P 4 ) where spectroscopic data are available, the bond strengths are overestimated. The binding energies were found to be underestimated in those cases (P 2 , P 3 and P 4 ) where thermodynamically derived values for the gas phase are available. A roof-shaped tetramer is a prominent structural unit in low-lying states of P 5 , P 6 , P 7 and P 8 ; in the low-lying states of P 6 , P 7 , P 8 , P 9 and P 10 , another prominent structural unit is some kind of roof-shaped pentamer. The geometrical shapes of P 6 ( C 2v ,with a P 4 roof), P 8 ( O h ) and P 8 ( C 2v , wedge) show striking similarities to the corresponding valence-isoelectronic hydrocarbons benzvalene (CH) 6 , cubane (CH) 8 and cuneane (CH) 8 respectively.
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structural stability and energetics of sulphur microclusters an MNDO Calculation
Journal of Molecular Structure-theochem, 1991Co-Authors: H Yilmaz, Sakir ErkocAbstract:Abstract The structural stability and energetics of sulphur microclusters of 2–13 atoms were studied. The semiempirical MNDO method was used to calculate the lowest lying triplet state of S 2 and the singlet states of S 3 -S 13 . The binding energy and ionization potentials of these clusters were calculated. The results agree qualitatively with the available data.
L M Pisarenko - One of the best experts on this subject based on the ideXlab platform.
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2 p dimethylaminophenyl indan 1 3 dione 2 yl radical endor and esr studies and MNDO Calculation
Magnetic Resonance in Chemistry, 1995Co-Authors: M V Motyakin, L M Pisarenko, Paul Schuler, Hartmut B StegmannAbstract:ENDOR and ESR spectra of the 2-(p-Dimethylaminophenyl)indan-1,3-dione-2-yl radical were measured in toluene and diethyl phthalate at 350 K. A solvent dependence of the coupling constants was observed. Using the MNDO method, the optimized structure of the radical and the spin population distribution were derived.