Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules. 2. DFT results

Journal of Chemical Information and Computer Sciences

Volumn 38, Issue 2, 1998, Pages 313-316

  Tasi, Gyula ^a,b   Mizukami, Fujio ^a  

^a NATL INST OF MAT AND CHEM RES   (Japan)

^b UNIVERSITY OF SZEGED   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040847672     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970081r     Document Type: Article

References (29)

1. Tasi, G.; Pálinkó, I. Using Molecular Electrostatic Potential Maps for Similarity Studies. Topics in Current Chemistry 1995, 174, 45-71. Tasi, G.; Pálinkó, I.; Nyerges, L.; Fejes, P.; Förster, H. Calculation of Electrostatic Potential Maps and Atomic Charges for Large Molecules. J. Chem. Inf. Comput. Sco. 1993, 33, 296-299. Tasi, G.; Kiricsi, I.; Förster, H. Representation of Molecules by Atomic Charges: a New Population Analysis. J. Comput. Chem. 1992, 13, 371-379.
2. Tasi, G.; Pálinkó, I. Using Molecular Electrostatic Potential Maps for Similarity Studies. Topics in Current Chemistry 1995, 174, 45-71. Tasi, G.; Pálinkó, I.; Nyerges, L.; Fejes, P.; Förster, H. Calculation of Electrostatic Potential Maps and Atomic Charges for Large Molecules. J. Chem. Inf. Comput. Sco. 1993, 33, 296-299. Tasi, G.; Kiricsi, I.; Förster, H. Representation of Molecules by Atomic Charges: a New Population Analysis. J. Comput. Chem. 1992, 13, 371-379.
3. Tasi, G.; Pálinkó, I. Using Molecular Electrostatic Potential Maps for Similarity Studies. Topics in Current Chemistry 1995, 174, 45-71. Tasi, G.; Pálinkó, I.; Nyerges, L.; Fejes, P.; Förster, H. Calculation of Electrostatic Potential Maps and Atomic Charges for Large Molecules. J. Chem. Inf. Comput. Sco. 1993, 33, 296-299. Tasi, G.; Kiricsi, I.; Förster, H. Representation of Molecules by Atomic Charges: a New Population Analysis. J. Comput. Chem. 1992, 13, 371-379.
4. Kroto, H. W. Molecular Rotation Spectra: Dover Publications: New York, 1992; p 176.
5. Tasi, G.; Mizukami, F.; Pálinkó, I. Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. J. Mol. Struct. (THEOCHEM) 1997, 401, 21-27. Tasi, G.; Mizukami, F.; Pálinkó, I. Ab Initio Quantum Chemical Calculations on Aliphatic Hydrocarbon Molecules I: Analysis of Hartree-Fock SCF Permanent Electric Dipole Moments. Magy. Kem. Foly. 1997, 103, 373-380.
6. Tasi, G.; Mizukami, F.; Pálinkó, I. Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. J. Mol. Struct. (THEOCHEM) 1997, 401, 21-27. Tasi, G.; Mizukami, F.; Pálinkó, I. Ab Initio Quantum Chemical Calculations on Aliphatic Hydrocarbon Molecules I: Analysis of Hartree-Fock SCF Permanent Electric Dipole Moments. Magy. Kem. Foly. 1997, 103, 373-380.
7. Hirose, C. Microwave Spectra of Vinylacetylene and Monodeutero Vinylacetylene in Ground and Excited Vibrational States. Bull. Chem. Soc. Jpn. 1970, 43, 3695-3698.
8. CRC Handbook of Chemistry and Physics, 76th ed.; Lide, D. R.; Frederikse, H. P. R. Eds.; CRC: Boca Raton, FL, 1995; pp 9-42.
9. Nelson, R. D.; Lide, D. R.; Maryott, A. A. Selected Values of Electric Dipole Moments for Molecules in the Gas-Phase. Natl. Stand. Ref. Data Ser.-Natl. Bur. Stnds. 1967, 10.
10. Sobolev, G. A.; Scherbakov, A. M.; Akishin, P. A. Rotational Spectrum and Dipole Moment of Vinylacetylene. Optics Spectry. 1962, 12, 78.
11. Lide, D. R. Microwave Spectrum, Structure, and Dipole Moment of Propane. J. Chem. Phys. 1960, 33, 1514-1518.
12. Lide, D. R. Structure of the Isobutane Molecule; Change of Dipole Moment on Isotopic Substitution. J. Chem. Phys. 1960, 33, 1519-1522.
13. Hüttner, W.; Majer, W.; Kästle, H. Ground-state rotational spectrum and spectroscopic parameters of the gauche butane conformer. Mol. Phys. 1989, 67, 131-140.
14. Tasi, G.; Mizukami, F.; Pálinkó, I. A New Program for Effective One-Electron (EHMO-ASED) Calculations. Comput. Chem. 1997, 21, 319-325.
15. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648-5652.
16. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. J. Phys. Chem. 1994, 98, 11623-11627.
17. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules: Oxford University: New York, 1989.
18. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation. J. Chem. Phys. 1997, 106, 1063-1079.
19. Wong, M. W. Vibrational Frequency Prediction Using Density Functional Theory. Chem. Phys. Lett. 1996, 256, 391-399.
20. El-Azhary, A. A.; Suter, H. U. Comparison between Optimized Geometries and Vibrational Frequencies Calculated by the DFT methods. J. Phys. Chem. 1996, 100, 15056-15063.
21. Smith, B. J.; Radom, L. An Evaluation of the Performance of Density Functional Theory, MP2, MP4, F4, G2(MP2) and G2 Procedures in Predicting Gas-Phase Proton Affinities. Chem. Phys. Lett. 1994, 231, 345-351.
22. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewarl J. J. P. AMI: a New General Purpose Quantum Mechanical Molecular Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
23. Landsberg, B. M.; Suenram, R. D. 1-Butyne Microwave Spectrum, Barrier to Internal Rotation, and Molecular Dipole Moment. J. Mol. Spectrosc. 1983, 98, 210-220.
24. Mochel, A. R.; Bjøørseth, A.; Britt, C. O.; Boggs, J. E. Microwave Spectrum. Structure and Dipole Moment of 3-Methyl-1-Butyne. J. Mol. Spectrosc. 1913, 48, 107-116.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
26. Hertwig, R. H.; Koch, W. On the Parametrization of the Local Correlation Functional. What is Becke-3-LYP? Chem. Phys. Lett. 1997, 268, 345-351.
27. Tasi, G.; Pálinkó, I.; Halász, J.; Náray-Szabó, G. Semiempirical Calculations on Microcomputers; CheMicro Limited: Budapest, 1992.
28. Stewart, J. J. P. MOPAC. A Semiempirical Molecular Orbital Program. J. Computer- Aided Mol. Des. 1990, 4, 1-105.
29. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. Gaussian-2 Theory for Molecular Energies of First- and Second-Row Compounds. J. Chem. Phys. 1991, 94, 7221-7230.