Unusual case of desmotropy. Combined spectroscopy (1H-14N NQDR) and quantum chemistry (periodic hybrid DFT/QTAIM and Hirshfeld surface-based) study of solid dacarbazine (anti-neoplastic)

Solid State Nuclear Magnetic Resonance - Tập 68 - Trang 13-24 - 2015
Jolanta Natalia Latosińska1, Magdalena Latosińska1, Janez Seliger2,3, Veselko Žagar2, Dorota V. Burchardt4, Katarzyna Derwich5
1Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
2Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
3Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, 1000 Ljubljana, Slovenia
4Department of Paediatric Dentistry, Karol Marcinkowski University of Medical Sciences, Bukowska 70, 60-812 Poznań, Poland
5Department of Paediatric Oncology, Hematology and Transplantology, Poznan University of Medical Sciences, Szpitalna 27/33, 60-572 Poznan, Poland

Tài liệu tham khảo

Latosińska, 2014, J. Phys. Chem. A, 118, 2089, 10.1021/jp411547z Cukier, 1998, Annu. Rev. Phys. Chem., 49, 337, 10.1146/annurev.physchem.49.1.337 Elguero, 2011, Cryst. Growth Des., 11, 4731, 10.1021/cg200970t Burger, 1979, Mikrochim. Acta, 72, 273, 10.1007/BF01197380 Kubicki, 2004, Acta Crystallogr. Sect. B Struct. Sci., 60, 191, 10.1107/S0108768104003179 Shealy, 1961, J. Org. Chem., 26, 2396, 10.1021/jo01351a060 Agarwala, 1999, Cancer, 85, 1979, 10.1002/(SICI)1097-0142(19990501)85:9<1979::AID-CNCR15>3.0.CO;2-G Bonadonna, 1975, Cancer, 36, 252, 10.1002/1097-0142(197507)36:1<252::AID-CNCR2820360128>3.0.CO;2-7 Advani, 2011, Hematology, 2011, 310, 10.1182/asheducation-2011.1.310 Bauer, 1996 Italiano, 2010, Bulletin du cancer, 97, 679 Movva, 2011, Drugs, 71, 2115, 10.2165/11594500-000000000-00000 Look Hong, 2012, Ann. of Surg. Oncol., 19, 2707, 10.1245/s10434-012-2334-2 Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42. IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 1987, 7, 1–440. Reid, 1999, Clin. Cancer Res.: Off. J. Am. Assoc. Cancer Res., 5, 2192 Saunders, 1972, Biochem. Pharmacol., 21, 2065, 10.1016/0006-2952(72)90160-8 Boysen, 2009, Mutat. Res., 678, 76, 10.1016/j.mrgentox.2009.05.006 Connors, 1976, Biochem. Pharmacol., 25, 241, 10.1016/0006-2952(76)90207-0 Hayward, 1984, Aust. J. Exp. Biol. Med. Sci., 62, 597, 10.1038/icb.1984.57 Freeman, 1979, Acta Crystallogr. Sect. B Struct. Crystallogr. Cryst. Chem., 35, 2051, 10.1107/S0567740879008438 Gunasekaran, 2008, J. Chem. Sci., 120, 315, 10.1007/s12039-008-0054-8 Seliger, 2012, J. Phys. Chem. B, 116, 8793, 10.1021/jp302659k Latosińska, 2014, J. Phys. Chem. A, 118, 2089, 10.1021/jp411547z Seliger, 1994, J. Magn. Reson., Ser. A, 106, 214, 10.1006/jmra.1994.1027 J. Seliger, V. Zagar, Blinc R., Verlag der Zeitschrift f&#252;r Naturforschung: T&#252;bingen, ALLEMAGNE, 1994, 49. Seliger, 2012, Appl. Magn. Reson., 43, 469, 10.1007/s00723-011-0303-8 Seliger, 2008, J. Magn. Reson., 193, 54, 10.1016/j.jmr.2008.04.020 Blinc, 1972, J. Chem. Phys., 57, 5087, 10.1063/1.1678193 Frisch, 2009 Delley, 1990, J. Chem. Phys., 92, 508, 10.1063/1.458452 Delley, 2000, J. Chem. Phys., 113, 7756, 10.1063/1.1316015 Clark, 2005, Z. Krist., 220, 567 Becke, 1993, J. Chem. Phys., 98, 1372, 10.1063/1.464304 Lee, 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785 Latosińska, 2000, Phys. Chem. Chem. Phys., 2, 145, 10.1039/a906295e Latosinska, 2003, Int. J. Quantum Chem., 91, 284, 10.1002/qua.10451 Perdew, 1997, Phys. Rev. Lett., 78, 1396, 10.1103/PhysRevLett.78.1396 Makov, 1995, Phys. Rev. B, Condens. Matter, 51, 4014, 10.1103/PhysRevB.51.4014 Monkhorst, 1976, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188 Grimme, 2006, J. Comput. Chem., 27, 1787, 10.1002/jcc.20495 Pyykkö, 2008, Molecular Physics, 106, 1965, 10.1080/00268970802018367 Bader, 1990, xviii Espinosa, 1998, Chem. Phys. Lett., 285, 170, 10.1016/S0009-2614(98)00036-0 Spackman, 2002, CrystEngComm, 4, 378, 10.1039/B203191B Spackman, 2009, CrystEngComm, 11, 19, 10.1039/B818330A Jeffrey, 1997, vii Latanowicz, 2008, Solid State Nucl. Magn. Reson., 34, 93, 10.1016/j.ssnmr.2007.10.001 Latosińska, 2011, J. Mol. Model., 17, 1781, 10.1007/s00894-010-0876-4