Home / Publications / Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene

Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene

Igor Victorovich Dorogan 1
Igor Victorovich Dorogan
, 
Vladimir Isaakovich Minkin 1
Vladimir Isaakovich Minkin
, 
Larisa Mikhailovna Novikova 1
Larisa Mikhailovna Novikova
10.1070/MC2003v013n05ABEH001834
Published 2003-11-04
Communication , Volume 13, Issue 5, 205-207
3
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Dorogan I. V., Minkin V. I., Novikova L. M. Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene // Mendeleev Communications. 2003. Vol. 13. No. 5. pp. 205-207.
GOST all authors (up to 50) Copy
Dorogan I. V., Minkin V. I., Novikova L. M. Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene // Mendeleev Communications. 2003. Vol. 13. No. 5. pp. 205-207.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.1070/MC2003v013n05ABEH001834
UR - https://mendcomm.colab.ws/publications/10.1070/MC2003v013n05ABEH001834
TI - Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene
T2 - Mendeleev Communications
AU - Dorogan, Igor Victorovich
AU - Minkin, Vladimir Isaakovich
AU - Novikova, Larisa Mikhailovna
PY - 2003
DA - 2003/11/04
PB - Mendeleev Communications
SP - 205-207
IS - 5
VL - 13
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{2003_Dorogan,
author = {Igor Victorovich Dorogan and Vladimir Isaakovich Minkin and Larisa Mikhailovna Novikova},
title = {Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene},
journal = {Mendeleev Communications},
year = {2003},
volume = {13},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1070/MC2003v013n05ABEH001834},
number = {5},
pages = {205--207},
doi = {10.1070/MC2003v013n05ABEH001834}
}
MLA
Cite this
MLA Copy
Dorogan, Igor Victorovich, et al. “Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene.” Mendeleev Communications, vol. 13, no. 5, Nov. 2003, pp. 205-207. https://mendcomm.colab.ws/publications/10.1070/MC2003v013n05ABEH001834.

Abstract

By ab initio [MP2(fc)/6-311+G**] and DFT (B3LYP/6-311+G**) calculations, energy barriers to thermal walk rearrangements of the Dewar type isomers of the aromatic five-membered heterocycles were found in the range of 16–22 kcal mol–1.

References

1.
10.1070/MC2003v013n05ABEH001834_bib1
Cotton
Dynamic Nuclear Magnetic Resonance Spectroscopy, 1975
2.
Circumambulatory rearrangements of cyclopolyenes containing element-centred migrants
Minkin V.I., Mikhailov I.E., Dushenko G.A., Zschunke A.
Russian Chemical Reviews, 2003
3.
Walk Rearrangements in [n.1.0] Bicyclic Compounds
Klärner F.
Topics in Stereochemistry, 1984
4.
An extraordinarily facile sulfoxide automerization
Ross J.A., Seiders R.P., Lemal D.M.
Journal of the American Chemical Society, 1976
5.
10.1070/MC2003v013n05ABEH001834_bib5
Barltrop
Excited States in Organic Chemistry, 1975
8.
10.1070/MC2003v013n05ABEH001834_bib8
Minkin
Nonclassic Structures of Organic Compounds, 1987
9.
10.1070/MC2003v013n05ABEH001834_bib9
Minkin
Progr. Theor. Org. Chem., 1982
10.
10.1070/MC2003v013n05ABEH001834_bib10
Frisch
Gaussian 98, Revision A.3, 1998