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15
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84917826623
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An alternant conjugated molecule is one in which the conjugated atoms can be divided into two sets, starred and unstarred, such that no two atoms of opposite parity, i.e. from different sets, are directly linked. The starring process fails in compounds containing conjugated rings with odd numbers of atoms. In an alternant hydrocarbon (AH) the conjugated atoms are all carbon.
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30
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37049060488
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576. The solvolysis of arylmethyl chlorides. Part II. A molecular-orbital treatment and further experimental evidence of the transition from the limiting to the fully nucleophil-assisted mechanism
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(1957)
Journal of the Chemical Society (Resumed)
, pp. 2946
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Dewar1
Sampson2
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31
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84917826622
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The Schrödinger equation neglects relativistic effects and calculations of polyatomic molecules, based on it, invariably use the Born—Oppenheimer approximation. Since the equation cannot be solved rigorously for any but the simplest atoms and molecules, the effects of these approximations are not really known.
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35
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84917826621
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In particular the use of gaussian basis set functions to simplify the calculation of integrals and of configuration interaction to allow for electron correlation.
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36
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84917826620
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One of the treatments Boys developed seemed very promising (S.E. Boys and N.C. Handy, Proc. R. Soc. London, Ser. A, 310, 1969) 43, 63) but when he died he was working on two others that he thought even better. This work has never been adequately pursued.
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48
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84917826618
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2, of a zero activation energy for the Diels—Alder reaction between ethylene and butadiene, and large heats of dimerization for molecules of all kinds. (See [30]] for details.)
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56
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84917826617
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To give a few selected examples would be invidious while a comprehensive list would be very long. Besides, they are easily spotted. Any paper which either does not explicitly state that geometries were optimized by a derivative method or is based on a computer program using such procedures (e.g. Gaussian 80) is suspect. The geometry optimization in Gaussian 76, in particular, is not acceptable by current standards.
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57
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84917826616
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It would unfortunately be all too easy for us ourselves to give examples and also to cite many other chemists who have had papers rejected by certain journals for the same reason.
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61
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84917826615
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−1.
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63
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84917826614
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Since the course of a reaction cannot be observed, there are no experimental data to test calculations of potential surfaces other than the limited checks provided by activation parameters and isotope effects.
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