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International Journal of Molecular Sciences, Volume 5, Issue 8

2004 August-October - 2 articles

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Article

36 Citations

11,444 Views

15 Pages

Density Functional Studies of the Dipole Polarizabilities of Substituted Stilbene, Azoarene and Related Push-Pull Molecules

Alan Hinchliffe,
Beatrice Nikolaidi and
Humberto J. Soscún Machado

Int. J. Mol. Sci.2004, 5(8), 224-238;https://doi.org/10.3390/i5050224

30 September 2004

We report high quality B3LYP Ab Initio studies of the electric dipole polarizability of three related series of molecules: para-XC6H4Y, XC6H4CH=CHC6H4Y and XC6H4N=NC6H4Y, where X and Y represent H together with the six various activating through deac...

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Article

53 Citations

12,952 Views

26 Pages

Molecular Orbital and Density Functional Study of the Formation, Charge Transfer, Bonding and the Conformational Isomerism of the Boron Trifluoride (BF3) and Ammonia (NH3) Donor-Acceptor Complex

Dulal C. Ghosh and
Soma Bhattacharyya

Int. J. Mol. Sci.2004, 5(8), 239-264;https://doi.org/10.3390/i5050239

30 September 2004

The formation of the F₃B–NH₃ supermolecule by chemical interaction of its fragment parts, BF₃ and NH₃, and the dynamics of internal rotation about the ‘B–N’ bond have been studied in terms of parameters provided by the molecular orbital and density f...

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