Theoretical study of the molecular structure and spectroscopic properties of 1,7;3,5-dimethylene-cis-1,3,5,7-tetraazadecalin

V. Galasso; O. Reany; B. Ganguly; S. Abramson; B. Fuchs; D. Jones

doi:10.1016/S0166-1280(99)00109-8

Theoretical study of the molecular structure and spectroscopic properties of 1,7;3,5-dimethylene-cis-1,3,5,7-tetraazadecalin

V. Galasso, O. Reany, B. Ganguly, S. Abramson, B. Fuchs, D. Jones

Research output: Contribution to journal › Article › peer-review

Abstract

The equilibrium structure of 1,7;3,5-dimethylene-cis-1,3,5,7- tetraazadecalin was fully optimized at the MP2/6-31+G(d) ab initio level of theory. The NMR ¹³C and ¹⁵N chemical shifts were analyzed by means of ab initio CSGT (continuous set of gauge transformations) calculations performed with the HF-B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectrum was measured and interpreted by means of ab initio OVGF (outer valence Green function) calculations, which give an overall consistent reproduction of the energies and splittings of the uppermost bands. This heterocyclic molecule was found to be characterized by two moderately interacting groups of two nitrogen lone pairs each, outwardly directed in the small cage of C₂ symmetry.

Original language	English
Pages (from-to)	187-191
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	491
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(99)00109-8
State	Published - 19 Nov 1999
Externally published	Yes

Bibliographical note

Funding Information:
Financial support from MURST of Italy by VG and from the Israel Science Foundation by BF is gratefully acknowledged.

Keywords

Ab initio calculation
NMR chemical shifts
Photoelectron spectrum
Structure

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10.1016/S0166-1280(99)00109-8

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title = "Theoretical study of the molecular structure and spectroscopic properties of 1,7;3,5-dimethylene-cis-1,3,5,7-tetraazadecalin",

abstract = "The equilibrium structure of 1,7;3,5-dimethylene-cis-1,3,5,7- tetraazadecalin was fully optimized at the MP2/6-31+G(d) ab initio level of theory. The NMR 13C and 15N chemical shifts were analyzed by means of ab initio CSGT (continuous set of gauge transformations) calculations performed with the HF-B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectrum was measured and interpreted by means of ab initio OVGF (outer valence Green function) calculations, which give an overall consistent reproduction of the energies and splittings of the uppermost bands. This heterocyclic molecule was found to be characterized by two moderately interacting groups of two nitrogen lone pairs each, outwardly directed in the small cage of C2 symmetry.",

keywords = "Ab initio calculation, NMR chemical shifts, Photoelectron spectrum, Structure",

author = "V. Galasso and O. Reany and B. Ganguly and S. Abramson and B. Fuchs and D. Jones",

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AU - Reany, O.

AU - Ganguly, B.

AU - Abramson, S.

AU - Fuchs, B.

AU - Jones, D.

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AB - The equilibrium structure of 1,7;3,5-dimethylene-cis-1,3,5,7- tetraazadecalin was fully optimized at the MP2/6-31+G(d) ab initio level of theory. The NMR 13C and 15N chemical shifts were analyzed by means of ab initio CSGT (continuous set of gauge transformations) calculations performed with the HF-B3LYP/6-311+G(2d,p) hybrid functional model. The He(I) photoelectron spectrum was measured and interpreted by means of ab initio OVGF (outer valence Green function) calculations, which give an overall consistent reproduction of the energies and splittings of the uppermost bands. This heterocyclic molecule was found to be characterized by two moderately interacting groups of two nitrogen lone pairs each, outwardly directed in the small cage of C2 symmetry.

KW - Ab initio calculation

KW - NMR chemical shifts

KW - Photoelectron spectrum

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Theoretical study of the molecular structure and spectroscopic properties of 1,7;3,5-dimethylene-cis-1,3,5,7-tetraazadecalin

Abstract

Bibliographical note

Keywords

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