SCOPUS 정보 검색 플랫폼

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 60, Issue 13, 2004, Pages 3049-3057

Ab initio and DFT studies of the vibrational spectra of hydrogen-bonded PhOH...(H2O)4 complexes

(1) Dimitrova, Yordanka a

a INSTITUTE OF ORGANIC CHEMISTRY (Bulgaria)

Author keywords

Ab initio and DFT calculations; Hydrogen bonded phenol water complexes; Vibrational spectra

Indexed keywords

COMPLEXATION; DESIGN FOR TESTABILITY; HYDROGEN BONDS; MONOMERS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; WATER;

AB INITIO AND DFT CALCULATIONS; HYDROGEN-BONDED PHENOL-WATER COMPLEXES; VIBRATIONAL SPECTRA; WATER MOLECULES;

VIBRATION CONTROL;

HYDROGEN; PHENOL; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; VIBRATION;

HYDROGEN; HYDROGEN BONDING; MOLECULAR STRUCTURE; PHENOL; SPECTROPHOTOMETRY, INFRARED; VIBRATION; WATER;

EID: 5444220748 PISSN: 13861425 EISSN: None Source Type: Journal
DOI: 10.1016/j.saa.2004.01.026 Document Type: Article

Times cited : (16)

References (31)

1
- 1942463988
- Watanabe T., Ebata T., Tanabe S., Mikami N. J. Chem. Phys. 105:1996;408.
- (1996) J. Chem. Phys. , vol.105 , pp. 408
- Watanabe, T.¹ Ebata, T.² Tanabe, S.³ Mikami, N.⁴

2
- 0041098286
- Stanley R.J., Castleman A.W. Jr. J. Chem. Phys. 94:1991;7744.
- (1991) J. Chem. Phys. , vol.94 , pp. 7744
- Stanley, R.J.¹ Castleman Jr., A.W.²

3
- 0000837082
- Ebata T., Furukawa M., Suzuki T., Ito M. J. Opt. Soc. Am. B7:1990;1890.
- (1990) J. Opt. Soc. Am. , vol.B7 , pp. 1890
- Ebata, T.¹ Furukawa, M.² Suzuki, T.³ Ito, M.⁴

4
- 36449008540
- Schütz M., Bürgi T., Fisher T. J. Chem. Phys. 98:1993;3763.
- (1993) J. Chem. Phys. , vol.98 , pp. 3763
- Schütz, M.¹ Bürgi, T.² Fisher, T.³

5
- 36449008345
- Schmitt M., Henrichs U., Müller H., Kleinermanns K. J. Chem. Phys. 103:1995;9918.
- (1995) J. Chem. Phys. , vol.103 , pp. 9918
- Schmitt, M.¹ Henrichs, U.² Müller, H.³ Kleinermanns, K.⁴

6
- 36449006370
- Schiefke A., Deusen C., Jacoby C., Gerhards M., Schmitt M., Kleinermanns K., Hering P. J. Chem. Phys. 102:1995;9197.
- (1995) J. Chem. Phys. , vol.102 , pp. 9197
- Schiefke, A.¹ Deusen, C.² Jacoby, C.³ Gerhards, M.⁴ Schmitt, M.⁵ Kleinermanns, K.⁶ Hering, P.⁷

7
- 0000222878
- Feller D., Feyereisen M.W. J. Comput. Chem. 14:1993;1027.
- (1993) J. Comput. Chem. , vol.14 , pp. 1027
- Feller, D.¹ Feyereisen, M.W.²

8
- 0000829415
- Schütz M., Bürgi T., Leutwyler S. J. Mol. Struct. (Theochem). 276:1992;117.
- (1992) J. Mol. Struct. (Theochem) , vol.276 , pp. 117
- Schütz, M.¹ Bürgi, T.² Leutwyler, S.³

9
- 0002927139
- Hartland G.V., Henson B.F., Venturo V.A., Felker P.M. J. Phys. Chem. 96:1992;1164.
- (1992) J. Phys. Chem. , vol.96 , pp. 1164
- Hartland, G.V.¹ Henson, B.F.² Venturo, V.A.³ Felker, P.M.⁴

10
- 33646465858
- Tanabe S., Ebata T., Fujii M., Mikami N. Chem. Phys. Lett. 215:1993;347.
- (1993) Chem. Phys. Lett. , vol.215 , pp. 347
- Tanabe, S.¹ Ebata, T.² Fujii, M.³ Mikami, N.⁴

11
- 36449002797
- Bürgi T., Schütz M., Leutwyler S. J. Chem. Phys. 103:1995;6350.
- (1995) J. Chem. Phys. , vol.103 , pp. 6350
- Bürgi, T.¹ Schütz, M.² Leutwyler, S.³

12
- 0000568033
- Gerhards M., Kleinermanns K. J. Chem. Phys. 103:1995;7392.
- (1995) J. Chem. Phys. , vol.103 , pp. 7392
- Gerhards, M.¹ Kleinermanns, K.²

13
- 0000229832
- Kleinermanns
- Jacoby Ch., Roth W., Schmitt M., Janzen Ch., Spangenberg D. Kleinermanns. J. Phys. Chem. A. 102:1998;4471.
- (1998) J. Phys. Chem. A , vol.102 , pp. 4471
- Jacoby, Ch.¹ Roth, W.² Schmitt, M.³ Janzen, Ch.⁴ Spangenberg, D.⁵

14
- 0001101316
- Dimitrova Y. Spectrochim. Acta (Part A). 55:1999;999.
- (1999) Spectrochim. Acta (Part A) , vol.55 , pp. 999
- Dimitrova, Y.¹

15
- 0034677724
- Dimitrova Y. J. Mol. Struct. (Theochem). 499:2000;207.
- (2000) J. Mol. Struct. (Theochem) , vol.499 , pp. 207
- Dimitrova, Y.¹

16
- 0037501189
- Dimitrova Y., Binev Y.I. Bulg. Chem. Comm. 33:2001;219.
- (2001) Bulg. Chem. Comm. , vol.33 , pp. 219
- Dimitrova, Y.¹ Binev, Y.I.²

17
- 0002011751
- Dimitrova Y. J. Mol. Struct. (Theochem). 455:1998;9.
- (1998) J. Mol. Struct. (Theochem) , vol.455 , pp. 9
- Dimitrova, Y.¹

18
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
- (1998) Gaussian 98, Revision A.7
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery Jr., J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

19
- 0011083273
- Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502.
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

20
- 0001161681
- Becke A.D. J. Chem. Phys. 97:1992;9173.
- (1992) J. Chem. Phys. , vol.97 , pp. 9173
- Becke, A.D.¹

21
- 0000189651
- Becke A.D. J. Chem. Phys. 98:1993;5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

22
- 0000496681
- Halls M.D., Schlegel H.B. J. Chem. Phys. 109:1998;10587.
- (1998) J. Chem. Phys. , vol.109 , pp. 10587
- Halls, M.D.¹ Schlegel, H.B.²

23
- 0000333046
- Bist H.D., Brand J.S.D., Williams D.R. J. Mol. Spectrosc. 24:1967;402.
- (1967) J. Mol. Spectrosc. , vol.24 , pp. 402
- Bist, H.D.¹ Brand, J.S.D.² Williams, D.R.³

24
- 0000879778
- Evans J.C. Spectrochim. Acta. 16:1960;1382.
- (1960) Spectrochim. Acta , vol.16 , pp. 1382
- Evans, J.C.¹

25
- 21644469411
- Green J.H.S., Harrison D.J., Kynaston W. Spectrochim. Acta. 27A:1971;2199.
- (1971) Spectrochim. Acta , vol.27 A , pp. 2199
- Green, J.H.S.¹ Harrison, D.J.² Kynaston, W.³

26
- 0344359697
- Nelander B. J. Chem. Phys. 72:1980;771.
- (1980) J. Chem. Phys. , vol.72 , pp. 771
- Nelander, B.¹

27
- 33751158273
- Destexhe A., Smets J., Adamowicz L., Maes G. J. Phys. Chem. 98:1994;1506.
- (1994) J. Phys. Chem. , vol.98 , pp. 1506
- Destexhe, A.¹ Smets, J.² Adamowicz, L.³ Maes, G.⁴

28
- 84873055189
- Wiley, New York
- W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

29
- 84983920787
- Pople J.A., Schlegel H.B., Krishman R., DeFrees D.J., Binkley J.S., Frisch M.J., Whiteside R.A., Hout R.F., Hehre W.J. Int. J. Quantum. Chem. Symp. 15:1981;269.
- (1981) Int. J. Quantum. Chem. Symp. , vol.15 , pp. 269
- Pople, J.A.¹ Schlegel, H.B.² Krishman, R.³ Defrees, D.J.⁴ Binkley, J.S.⁵ Frisch, M.J.⁶ Whiteside, R.A.⁷ Hout, R.F.⁸ Hehre, W.J.⁹

30
- 9344242554
- T. Pedersen, N.W. Lasen, L. Nygaard, J. Mol. Struct. (1969) 50.
- (1969) J. Mol. Struct. , pp. 50
- Pedersen, T.¹ Lasen, N.W.² Nygaard, L.³

31
- 0004016501
- Jordesen W.L., Chandrasekhar J., Madura J.D., Imprey R.W., Klein M. J. Chem. Phys. 79:1983;926.
- (1983) J. Chem. Phys. , vol.79 , pp. 926
- Jordesen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Imprey, R.W.⁴ Klein, M.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.