Structures and Conformations of Non-Rigid Molecules

Laane, Jaan; Dakkouri, Marwan; Veken, Ben; Oberhammer, Heinz

doi:10.1007/978-94-011-2074-6

1993

DOI: 10.1007/978-94-011-2074-6

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Structures and Conformations of Non-Rigid Molecules

Jaan Laane¹,

Marwan Dakkouri²,

Ben Veken³

et al.

Abstract: NATO-PCO-DATA BASEThe electronic index to the NATO ASI Series provides full bibliographical references (with keywords and/or abstracts) to more than 30000 contributions from international scientists published in all sections of the NATO ASI Series. Access to the NATO-PCO-DATA BASE is possible in two ways: -via online FILE 128 (NATO-PCO-DATA BASE) hosted by ESRIN,

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Cited by 63 publications

References 11 publications

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From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole

Hovorun¹,

Gorb²,

Leszczyński³

1999

Int. J. Quant. Chem.

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The results of an ab initio post-Hartree᎐Fock study of the details of the molecular structure and the pathways of the interconversion of the 2-aminoimidazole molecule enantiomers are reported. The geometry of the local minimum and the transition states were optimized by the gradient procedure at the MP2 and DFTrB3LYP levels of theory and were verified by energy second derivative calculations. The medium and wŽ Ž . Ž . Ž . large size basis sets 6-31 q G d, p , 6-311qqG df, pd , D95qq df, pd , and correlation .x consistent aug-cc-pVDZ have been used. Based on an analysis of the equilibrium geometry and the pathways of interconversion, we reveal that the phenomenon of a nonplanar geometry of the amino group in the amines has a more complex nature than previously expected. Our calculations show that this molecule is structurally nonrigid at least with respect to the torsion and umbrella vibration of the amino group. It results in a very complex picture of the amino group motion which includes tunneling of the barrier and an above barrier large amplitude motion. We have found that in contrast to Correspondence to: J. Leszczynski.

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From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole

Hovorun¹,

Gorb²,

Leszczyński³

1999

Int. J. Quant. Chem.

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The force field picture of molecular shape response

Kryachko

2008

Int J of Quantum Chemistry

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ABSTRACT:The concept of molecular response that is likely related to an enormous variety of phenomena of chemistry and biochemistry, such as supramolecular catalysts, enzymes reactions, folding, the concept of recognition, sensoring, and drug design, is approached in the present work from both graph theory invoked to rationalize the bonding patterns and from the molecular force field applied to quantify this response. Regarding the need of some supplementary criteria to characterize the chemical bond, we partially focus on the existence of the central C-C bond of syn- 1,6:8,13-biscarbonyl [14]annulene and report its three lower-energy conformers. Some class of triatomic molecules HXY is computationally studied to illustrate the proposed approach to molecular response.

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Large Amplitude Motions in 2,3-Cyclopentenopyridine

Fantoni

Camináti

1997

Journal of Molecular Spectroscopy

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Structures and Conformations of Non-Rigid Molecules

Cited by 63 publications

References 11 publications

From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole

From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole

The force field picture of molecular shape response

Large Amplitude Motions in 2,3-Cyclopentenopyridine

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