Vibrational properties and DFT calculations of the perovskite metal formate framework of [(CH3)2NH2][Ni(HCOO3)] system

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 128, Issue , 2014, Pages 674-680

  Maczka M ^a   Zierkiewicz, W ^b   Michalska, D ^b   Hanuza, J ^a,c  

^a INSTITUTE OF LOW TEMPERATURE AND STRUCTURE RESEARCH   (Poland)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^c WROCLAW UNIVERSITY OF ECONOMICS   (Poland)

Author keywords

DFT; Formates; IR spectra; Metal organic frameworks; Raman spectra

Indexed keywords

CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; NICKEL; RAMAN SCATTERING;

B3LYP DENSITY FUNCTIONAL; DFT; EQUILIBRIUM GEOMETRIES; FERROELECTRIC PHASE TRANSITION; FORMATES; IR SPECTRUM; METAL ORGANIC FRAMEWORK; VIBRATIONAL WAVENUMBERS;

HYDROGEN BONDS;

CALCIUM DERIVATIVE; NICKEL; OXIDE; PEROVSKITE; TITANIUM;

CHEMICAL MODEL; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY;

CALCIUM COMPOUNDS; MODELS, CHEMICAL; NICKEL; OXIDES; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; TITANIUM;

EID: 84897387080     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2014.03.006     Document Type: Article

References (25)

1. J.X. Liu, O. Shekhah, X. Stammer, H.K. Arslan, B. Liu, B. Schüpbach, A. Terfort, and C. Wöll Materials 5 2012 1581
2. Ryan J. Kuppler, Daren J. Timmons, Qian-Rong Fang, Jian-Rong Li, Trevor A. Makala, Mark D. Young, Daqiang Yuan, Dan Zhao, Wenjuan Zhuang, and Hong-Cai Zhou Coordination Chem. Rev. 253 2009 3042
3. W. Zhang, and R.G. Xiong Chem. Rev. 112 2012 1163
4. R. Ramesh Nature 461 2009 1218
5. P. Jain, V. Ramachandran, R.J. Clark, H.D. Zhou, B.H. Toby, N.S. Dalal, H.W. Kroto, and A.K. Cheetham J. Am. Chem. Soc. 131 2009 13625
6. W. Wang, L-Q. Yan, J-Z. Cong, Y-L. Zhao, F. Wang, S-P. Shen, T. Zou, D. Zhang, S-G. Wang, X-F. Han, and Y. Sun Sci. Reports 3 2013 2024
7. Xin-Yi Wang, Lin Gan, Shi-Wei Zhang, and Song Gao Inorg. Chem. 43 2004 4615
8. M. Sanchez-Andujar, S. Presedo, S. Yanez-Vilar, S. Castro-Garcia, J. Shamir, and M.A. Senaris-Rodriguez Inorg. Chem. 49 2010 1510
9. M. Ma̧czka, A. Ga̧gor, B. Macalik, A. Pikul, M. Ptak, and J. Hanuza Inorg. Chem. 53 2014 457
10. A.D. Becke J. Chem. Phys. 104 1996 1040
11. A.D. Becke J. Chem. Phys. 98 1993 5648
12. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
13. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1971 724
14. T.H. Dunning, P.J. Hay, in: H.F. Schaefer (Ed.), Modern Theoretical Chemistry, 3, Plenum, New York, 1976, pp. 1-28.
15. D. Michalska, and R. Wysokiński Chem. Phys. Lett. 403 2005 211
16. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
17. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO 3.1, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996.
18. J.E. Carpenter, and F. Weinhold J. Mol. Struct. (Theochem) 169 1988 41
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox
20. W.B. Collier, I. Magdo, and T.D. Klots J. Chem. Phys. 110 1999 5710
21. A. Bondi J. Phys. Chem. 68 1964 441
22. M. Maczka, J. Hanuza, and A.A. Kaminskii J. Raman Spectrosc. 37 2006 1257
23. A.L. Magalhaes, S.R.R.S. Madail, and M. Ramos J. Theor. Chem. Acc. 105 2000 68
24. A. Samet, H. Boughzala, H. Khemakhem, and Y. Abid J. Mol. Struct. 984 2010 23
25. M. Maczka, M. Ptak, and L. Macalik Vib. Spectrosc. 71 2014 98