ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY
Schoeller W, STRUTWOLF J, HAUG W, BUSCH T (1993)
JOURNAL OF COMPUTATIONAL CHEMISTRY 14(1): 3-7.
Zeitschriftenaufsatz
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Autor*in
Schoeller, WolfgangUniBi;
STRUTWOLF, J;
HAUG, W;
BUSCH, T
Einrichtung
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
1993
Zeitschriftentitel
JOURNAL OF COMPUTATIONAL CHEMISTRY
Band
14
Ausgabe
1
Seite(n)
3-7
ISSN
0192-8651
eISSN
1096-987X
Page URI
https://pub.uni-bielefeld.de/record/1646980
Zitieren
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. https://doi.org/10.1002/jcc.540140103
Schoeller, Wolfgang, STRUTWOLF, J, HAUG, W, and BUSCH, T. 1993. “ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY”. JOURNAL OF COMPUTATIONAL CHEMISTRY 14 (1): 3-7.
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.
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