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1.
2.
Rosanna Bonaccorsi Carlo Petrongolo Eolo Scrocco Jacopo Tomasi 《Theoretical chemistry accounts》1971,20(4):331-342
A model to facilitate the computation of the most stable conformer of associated M · H2O (M being a polar molecule) which depends upon the electrostatic interaction energy between the two associated molecules is proposed and tested. SCF electrostatic potentials for the M molecule and a suitable point charge distribution for H2O were employed in the model computations. Energies predicted by the model are found to be in good agreement with those resulting from an ab initio minimal STO basis SCF treatment of some conformations of the H2O dimer.
Work performed with the financial support of the Consiglio Nazionale delle Ricerche, through its Laboratorio di Chimica Quantistica ed Energetica Molecolare. 相似文献
Zusammenfassung Ein Modell zur Durchführung der Berechnung des stabilsten Konformeren eines Assoziationskomplexes M · H2O, wobei M ein polares Molekül ist, wird vorgeschlagen und untersucht. Es basiert auf der elektrostatischen Wechselwirkung zwischen beiden Partnern, und zwar wird für das Molekül M der elektrostatische Anteil seines SCF-Potentials und für H2O eine angemessene Punktladungsverteilung zugrunde gelegt. Die resultierenden Energien sind in guter Übereinstimmung mit denen, die sich bei einer ab initio Rechnung mit minimaler STO Basis ergeben.
Work performed with the financial support of the Consiglio Nazionale delle Ricerche, through its Laboratorio di Chimica Quantistica ed Energetica Molecolare. 相似文献
3.
Simon S. Jones Colin B. Reese Samson Sibanda Aiko Ubasawa 《Tetrahedron letters》1981,22(47):4755-4758
The protection of uracil and 2--acyl guanine residues with 4--phenyl [or 4--(2,4-dimethylphenyl)] and 6--(2-nitrophenyl) groups as in [or ] and , respectively, is described. These -aryl protecting groups, which appear to withstand the usual conditions of oligonucleotide synthesis, may readily be removed by treatment with 2-nitrobenzaldoximate ions. 相似文献
4.
Alessandro Agresti Rosanna Bonaccorsi Jacopo Tomasi 《Theoretical chemistry accounts》1979,53(3):215-220
A method for getting approximate but realistic evaluations of the electrostatic molecular potential for benzene derivatives is presented and discussed. The method is based on a partition of the whole molecular observable into directly transferable contributions, which can be calculated without a previous knowledge of the molecular wavefunction. The algorithm, which probably is applicable also to other aromatic compounds, implements a preceding study concerning only unconjugated molecules. 相似文献
5.
The interaction energy of a molecule M with a point-like charge q can be partitioned into simpler contributions, two of which can be expressed in terms of the charge distribution M of the sole M. The first term, qV(r), represents the interaction of q with the undistorted charge
M
0
of M while the second q
2
P(r) gives the additional contributions due to the polarization of
M
0
under the influence of the charge q placed at the point r. In this paper we investigate the possibility of getting an inexpensive and sufficiently accurate analytical representation of P(r) over the whole space outside the van der Waals volume of M. 相似文献
6.
7.
The ring opening of the oxadiaziridine by cleavage of the N-N bond has been theoretically investigated by SCF calculations improved with limited CI. The possible competition of this reaction with the better known ones (N-O bond cleavage, inversion of the N atom) is discussed. The chemical implications of the formation of a new type of 1,3-dipole are examined. 相似文献
8.
alpha-Fluoroamino acids were targeted in our ongoing efforts to design novel fluoropeptidomimetics (1) as potential protease inhibitors. alpha-Fluoroglycine derivative (2) and alpha-fluoro-beta-aminoethanethiol derivatives (3-9) were synthesized for the first time en route to obtain the peptidomimetic moiety 1. The stability of 2-9 was investigated under organic as well as aqueous conditions. The stability of 3-9 under acidic and basic conditions, the effect of substitution at C-2 position, and potential biological activities are discussed. 相似文献
9.
Ester van den Beuken Sylvie Samson Elizabeth J. Sandoe G. Richard Stephenson 《Journal of organometallic chemistry》1997,530(1-2):251-253
The first example of an alkyne-substituted tricarbonyl(η5-cyclohexadienyl)iron(1+) complex has been prepared and the ω directing effect of the phenylethynyl substituent has been demonstrated in nucleophile addition reactions. Addition of NC− also occurs at the a position to form an unusual η1, η3-structure. 相似文献
10.
The hydroxylation and the epoxidation of the cis and trans isomers of 3,4-dimethylcyclopentene and 4-t-butyl-3-methylcyclopentene have been studied. The stereoselectivity was studied as a function of the basic conformation of the individual cyclopentenes; the conformations were determined by 1H NMR spectroscopy. 相似文献