SCOPUS 정보 검색 플랫폼

Volumn 78, Issue 3, 2011, Pages 326-336

Modeling of structures and calculation of IR vibrational spectra of N,N-dimethylformamide dimers by density functional theory

(6) Shundalau, M B a Chybirai, P S a Komyak, A I a Zazhogin, A P a Ksenofontov, M A b Umreiko, D S b

a BELARUSIAN STATE UNIVERSITY (Belarus)

b BELARUSIAN STATE UNIVERSITY (Belarus)

Author keywords

ab initio calculation; density functional theory; forcefield scaling; IR spectrum; N,N dimethylformamide (DMF)

Indexed keywords

EID: 80051676361 PISSN: 00219037 EISSN: None Source Type: Journal
DOI: 10.1007/s10812-011-9466-1 Document Type: Article

Times cited : (39)

References (36)

1
- 0141618826
- L. V. Vilkov, P. A. Akishin, and V. M. Presnyakova, Zh. Strukt. Khim., 3, 5-9 (1962).
- (1962) Zh. Strukt. Khim. , vol.3 , pp. 5-9
- Vilkov, L.V.¹ Akishin, P.A.² Presnyakova, V.M.³

2
- 0000652189
- G. Durgaprasad, D. N. Sathyanarayana, and C. C. Patel, Bull. Chem. Soc. Jpn., 44, 316-322 (1971).
- (1971) Bull. Chem. Soc. Jpn. , vol.44 , pp. 316-322
- Durgaprasad, G.¹ Sathyanarayana, D.N.² Patel, C.C.³

3
- 0043175986
- T. C. Jao, I. Scott, and D. Steele, J. Mol. Spectrosc., 92, 1-17 (1982).
- (1982) J. Mol. Spectrosc. , vol.92 , pp. 1-17
- Jao, T.C.¹ Scott, I.² Steele, D.³

4
- 0001574143
- H. Ohtaki, S. Itoh, T. Yamaguchi, S. Ishiguro, and B. M. Rode, Bull. Chem. Soc. Jpn., 56, 3406-3409 (1983).
- (1983) Bull. Chem. Soc. Jpn. , vol.56 , pp. 3406-3409
- Ohtaki, H.¹ Itoh, S.² Yamaguchi, T.³ Ishiguro, S.⁴ Rode, B.M.⁵

5
- 0000215822
- D. Steele and A. Quatermain, Spectrochim. Acta, Part A, 43, 781-789 (1987).
- (1987) Spectrochim. Acta, Part A , vol.43 , pp. 781-789
- Steele, D.¹ Quatermain, A.²

6
- 33751385087
- G. Schultz and I. Hargittai, J. Phys. Chem., 97, 4966-4969 (1993).
- (1993) J. Phys. Chem. , vol.97 , pp. 4966-4969
- Schultz, G.¹ Hargittai, I.²

7
- 0000428464
- C. M. V. Stålhandske, J. Mink, M. Sandström, I. Pápai, and P. Johansson, Vib. Spectrosc., 14, 207-227 (1997).
- (1997) Vib. Spectrosc. , vol.14 , pp. 207-227
- Stålhandske, C.M.V.¹ Mink, J.² Sandström, M.³ Pápai, I.⁴ Johansson, P.⁵

8
- 0034143045
- H. Borrmann, I. Persson, M. Sandstrom, and C. M. V. Stålhandske, J. Chem. Soc. Perkin Trans., 2, 393-402 (2000).
- (2000) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 393-402
- Borrmann, H.¹ Persson, I.² Sandstrom, M.³ Stålhandske, C.M.V.⁴

9
- 4444238222
- M. Malathi, R. Sabesan, and S. Krishnan, Curr. Sci., 86, 838-842 (2004).
- (2004) Curr. Sci. , vol.86 , pp. 838-842
- Malathi, M.¹ Sabesan, R.² Krishnan, S.³

10
- 0008125481
- X. Zhou, J. A. Krauser, D. R. Tate, A. S. van Buren, J. A. Clark, P. R. Moody, and R. Liu, J. Phys. Chem., 100, 16, 822-16, 827 (1996).
- (1996) J. Phys. Chem. , vol.100 , pp. 822-827
- Zhou, X.¹ Krauser, J.A.² Tate, D.R.³ van Buren, A.S.⁴ Clark, J.A.⁵ Moody, P.R.⁶ Liu, R.⁷

11
- 0034679011
- R. Vargas, J. Garza, D. A. Dixon, and B. P. Hay, J. Am. Chem. Soc., 122, 4750-4755 (2000).
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 4750-4755
- Vargas, R.¹ Garza, J.² Dixon, D.A.³ Hay, B.P.⁴

12
- 3142772097
- J. Ireta, J. Neugebauer, and M. Scheffler, J. Phys. Chem. A, 108, 5692-5698 (2004).
- (2004) J. Phys. Chem. A , vol.108 , pp. 5692-5698
- Ireta, J.¹ Neugebauer, J.² Scheffler, M.³

13
- 84893169025
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem., 14, 1347-1363 (1993).
- (1993) J. Comput. Chem. , vol.14 , pp. 1347-1363
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.J.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

14
- 80051681092
- http://www. msg. ameslab. gov/GAMESS/GAMESS. html.

15
- 0032216489
- B. M. Bode and M. S. Gordon, J. Mol. Graphics Modell., 16, 133-138 (1998).
- (1998) J Mol. Graphics Modell. , vol.16 , pp. 133-138
- Bode, B.M.¹ Gordon, M.S.²

16
- 33746614482
- T. H. Dunning, Jr., J. Chem. Phys., 90, 1007-1023 (1989).
- (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
- Dunning Jr., T.H.¹

17
- 0000189651
- A. D. Becke, J. Chem. Phys., 98, 5648-5652 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

18
- 0345491105
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B: Condens. Matter Mater. Phys., 37, 785-789 (1988).
- (1988) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

19
- 33751157732
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 11, 623-11, 627 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 623-627
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

20
- 0842287852
- A. F. Jalbout, F. Nazari, and L. Turker, J. Mol. Struct. (THEOCHEM), 671, 1-21 (2004).
- (2004) J. Mol. Struct. (THEOCHEM) , vol.671 , pp. 1-21
- Jalbout, A.F.¹ Nazari, F.² Turker, L.³

21
- 34250808956
- D. Xu and A. L. Cooksy, J. Mol. Struct. (THEOCHEM), 815, 119-125 (2007).
- (2007) J. Mol. Struct. (THEOCHEM) , vol.815 , pp. 119-125
- Xu, D.¹ Cooksy, A.L.²

22
- 38549172096
- L. Margules, M. Carvajal, and J. Demaison, J. Mol. Spectrosc., 247, 160-166 (2008).
- (2008) J. Mol. Spectrosc. , vol.247 , pp. 160-166
- Margules, L.¹ Carvajal, M.² Demaison, J.³

23
- 76449085530
- M. B. Shundalau, G. A. Pitsevich, M. A. Ksenofontov, and D. S. Umreiko, Zh. Prikl. Spektrosk., 76, No. 3, 349-357 (2009).
- (2009) Zh. Prikl. Spektrosk. , vol.76 , Issue.3 , pp. 349-357
- Shundalau, M.B.¹ Pitsevich, G.A.² Ksenofontov, M.A.³ Umreiko, D.S.⁴

24
- 77955052912
- M. B. Shundalau, G. A. Pitsevich, M. A. Ksenofontov, and D. S. Umreiko, Zh. Prikl. Spektrosk., 76, No. 4, 485-492 (2009).
- (2009) Zh. Prikl. Spektrosk. , vol.76 , Issue.4 , pp. 485-492
- Shundalau, M.B.¹ Pitsevich, G.A.² Ksenofontov, M.A.³ Umreiko, D.S.⁴

25
- 80051701114
- in press
- G. A. Pitsevich, M. B. Shundalau, M. A. Ksenofontov, and D. S. Umreiko, Global J. Anal. Chem., 2, in press (2011).
- (2011) Global J. Anal. Chem. , vol.2
- Pitsevich, G.A.¹ Shundalau, M.B.² Ksenofontov, M.A.³ Umreiko, D.S.⁴

26
- 76449087736
- V. V. Sivchik and K. M. Grushetskii, Zh. Prikl. Spektrosk., 19, No. 2, 317-319 (1973).
- (1973) Zh. Prikl. Spektrosk. , vol.19 , Issue.2 , pp. 317-319
- Sivchik, V.V.¹ Grushetskii, K.M.²

27
- 36849133192
- C. C. Costain and J. M. Dowling, J. Chem. Phys., 32, 158-165 (1960).
- (1960) J. Chem. Phys. , vol.32 , pp. 158-165
- Costain, C.C.¹ Dowling, J.M.²

28
- 0000540863
- E. Hirota, R. Sugisaki, C. J. Nielsen, and G. O. Sorensen, J. Mol. Spectrosc., 49, 251-267 (1974).
- (1974) J. Mol. Spectrosc. , vol.49 , pp. 251-267
- Hirota, E.¹ Sugisaki, R.² Nielsen, C.J.³ Sorensen, G.O.⁴

29
- 0002028286
- M. Kitano and K. Kuchitsu, Bull. Chem. Soc. Jpn., 47, 67-72 (1974).
- (1974) Bull. Chem. Soc. Jpn. , vol.47 , pp. 67-72
- Kitano, M.¹ Kuchitsu, K.²

30
- 0020500213
- H. Ohtaki, A. Funaki, B. M. Rode, and G. J. Reibnegger, Bull. Chem. Soc. Jpn., 56, 2116-2121 (1983).
- (1983) Bull. Chem. Soc. Jpn. , vol.56 , pp. 2116-2121
- Ohtaki, H.¹ Funaki, A.² Rode, B.M.³ Reibnegger, G.J.⁴

31
- 60749109845
- A. V. Kryvda, V. G. Gerasimov, S. F. Dyubko, E. A. Alekseev, and R. A. Motiyenko, J. Mol. Spectrosc., 254, 28-32 (2009).
- (2009) J. Mol. Spectrosc. , vol.254 , pp. 28-32
- Kryvda, A.V.¹ Gerasimov, V.G.² Dyubko, S.F.³ Alekseev, E.A.⁴ Motiyenko, R.A.⁵

32
- 0000832572
- I. Suzuki, Bull. Chem. Soc. Jpn., 35, 540-551 (1962).
- (1962) Bull. Chem. Soc. Jpn. , vol.35 , pp. 540-551
- Suzuki, I.¹

33
- 0000087436
- M. Kitano and K. Kuchitsu, Bull. Chem. Soc. Jpn., 47, 631-634 (1974).
- (1974) Bull. Chem. Soc. Jpn. , vol.47 , pp. 631-634
- Kitano, M.¹ Kuchitsu, K.²

34
- 77956064178
- Y. Kawashima, T. Usami, R. D. Suenram, G. Y. Golubiatnikov, and E. Hirota, J. Mol. Spectrosc., 263, 11-20 (2010).
- (2010) J. Mol. Spectrosc. , vol.263 , pp. 11-20
- Kawashima, Y.¹ Usami, T.² Suenram, R.D.³ Golubiatnikov, G.Y.⁴ Hirota, E.⁵

35
- 33745192877
- S. Shin, A. Kurawaki, Y. Hamada, K. Shinyu, K. Ohno, A. Tohara, and M. Sato, J. Mol. Struct., 791, 30-40 (2006).
- (2006) J. Mol. Struct. , vol.791 , pp. 30-40
- Shin, S.¹ Kurawaki, A.² Hamada, Y.³ Shinyu, K.⁴ Ohno, K.⁵ Tohara, A.⁶ Sato, M.⁷

36
- 84890021933
- S. F. Boys and F. Bernardi, Mol. Phys., 19, 553-566 (1970).
- (1970) Mol. Phys. , vol.19 , pp. 553-566
- Boys, S.F.¹ Bernardi, F.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.