An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene
Publication type: Journal Article
Publication date: 1978-01-01
scimago Q3
wos Q2
SJR: 0.426
CiteScore: 4.1
Impact factor: 2.2
ISSN: 00404020, 14645416
Organic Chemistry
Drug Discovery
Biochemistry
Abstract
Ab initio molecular orbital theory with the STO-3G and 4-31G basis sets is used to determine the equilibrium geometries, enthalpies of formation, strain energies and spiro-interactions for spiro[3.3]heptane and spiro[3.3]hepta -1,5 - diene. For spiro[3.3]heptane, molecular mechanics calculations suggest that the component cyclobutane rings are puckered to a greater extent than in cyclobutane itself. For spiro[3.3]hepta - 1,5 - diene, STO-3G calculations predict that the component cyclobutene rings deviate slightly from an orthogonal arrangement. Spiro-interactions in spiro[3.3]hepta - 1,5 - diene are revealed by comparing the calculated structural parameters and strain energies with those of appropriate reference systems. The π-orbitals in spiro[3.3]hepta -1,5 -diene are predicted to be split by about 0.4 eV.
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Kao J., Radom L. An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene // Tetrahedron. 1978. Vol. 34. No. 16. pp. 2515-2521.
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Kao J., Radom L. An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene // Tetrahedron. 1978. Vol. 34. No. 16. pp. 2515-2521.
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RIS
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TY - JOUR
DO - 10.1016/0040-4020(78)88380-x
UR - https://doi.org/10.1016/0040-4020(78)88380-x
TI - An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene
T2 - Tetrahedron
AU - Kao, James
AU - Radom, Leo
PY - 1978
DA - 1978/01/01
PB - Elsevier
SP - 2515-2521
IS - 16
VL - 34
SN - 0040-4020
SN - 1464-5416
ER -
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BibTex (up to 50 authors)
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@article{1978_Kao,
author = {James Kao and Leo Radom},
title = {An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene},
journal = {Tetrahedron},
year = {1978},
volume = {34},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/0040-4020(78)88380-x},
number = {16},
pages = {2515--2521},
doi = {10.1016/0040-4020(78)88380-x}
}
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MLA
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Kao, James, and Leo Radom. “An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene.” Tetrahedron, vol. 34, no. 16, Jan. 1978, pp. 2515-2521. https://doi.org/10.1016/0040-4020(78)88380-x.