Semi-empirical Molecular Orbital Studies of Dimethylglyoxime and the Dimethylglyoximate Anion.
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چکیده
منابع مشابه
postnatal studies of bats (pipistrellus kuhlii and miniopterus schreibersii) & histomorphology and histochemistry studies of organs and diseases of (neurergus microspilotus and n. kaiseri)
1. to determine whether difference in birth body mass influenced growth performance in pipistrellus kuhlii we studied a total of 12 captive-born neonates. bats were assigned to two body mass groups: light birth body mass (lbw: 0.89 ± 0.05, n=8) and heavy birth body mass (hbw: 1.35 ± 0.08, n=4). heavier body mass at birth was associated with rapid postnatal growth (body mass and forearm length) ...
Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation
s: Zayed, rabian J Abstract Naproxen (C14H14O3) is a non-steroidal anti-inflammatory drug (NSAID). It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS), thermal analysis (TA) measurements (TG/DTG and DTA) and confirmed by semi empirical molecular orbital (...
متن کاملKINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER
Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...
متن کاملKINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PART I1 [I] A MODIFIED NEGLECT OFDIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSES OF CHLOROETHYL VINYL ETHERS
The effect of monochloro and dichloro substitution into the ethyl portion on the pyrolysis of ethyl vinyl ether has been studied. This involved four possible monosubstituted derivatives and six disubstituted derivatives. For the monochloro derivatives, B- chloro substitution enhanced the rate constant while a- chloro substitution depressed it noticeably. For the dichloro derivatives, substi...
متن کاملA semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins.
We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron-sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.
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ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1965
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.19-1715