ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY

Schoeller W, STRUTWOLF J, HAUG W, BUSCH T (1993)
JOURNAL OF COMPUTATIONAL CHEMISTRY 14(1): 3-7.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Autor
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Abstract / Bemerkung
As probed by ab initio calculations at SCF and MCSCF levels, the rotational barrier of the PC double bond in the title compound is similar in magnitude to the corresponding one in methylenephosphane. The transition state for rotation is dipolaric in nature. On this basis, a combination of electron releasing and electron accepting substituents reduces the magnitude of the rotational barrier in phosphatriafulvene. It is supported by experimental investigations.
Erscheinungsjahr
Zeitschriftentitel
JOURNAL OF COMPUTATIONAL CHEMISTRY
Band
14
Zeitschriftennummer
1
Seite
3-7
ISSN
eISSN
PUB-ID

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Schoeller W, STRUTWOLF J, HAUG W, BUSCH T. ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY. 1993;14(1):3-7.
Schoeller, W., STRUTWOLF, J., HAUG, W., & BUSCH, T. (1993). ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY, 14(1), 3-7. doi:10.1002/jcc.540140103
Schoeller, W., STRUTWOLF, J., HAUG, W., and BUSCH, T. (1993). ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY 14, 3-7.
Schoeller, W., et al., 1993. ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY, 14(1), p 3-7.
W. Schoeller, et al., “ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY”, JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 14, 1993, pp. 3-7.
Schoeller, W., STRUTWOLF, J., HAUG, W., BUSCH, T.: ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY. 14, 3-7 (1993).
Schoeller, Wolfgang, STRUTWOLF, J, HAUG, W, and BUSCH, T. “ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY”. JOURNAL OF COMPUTATIONAL CHEMISTRY 14.1 (1993): 3-7.