Paulo Roberto OlivatoLABORATÓRIO DE ANÁLISECONFORMACIONAL E ESTUDO DEINTERAÇÕES ELETRÔNICASDESCRIÇÃO DAS ATIVIDADES DO GRUPOO objetivo principal das pesquisas em<strong>de</strong>senvolvimento no grupo é <strong>de</strong> elucidar as basesestereo-eletrônicas do equilíbrio conformacional <strong>de</strong>alguns compostos carbonílicos-, fosforílicos-, oximasalpha-tio-,alpha-hetero-substituídos e antibióticosbeta-lactâmicos através das espectrometrias:Infravermelho, Ressonância Magnética Nuclear,Ultravioleta, Fotoeletrônica e <strong>de</strong> Transmissão <strong>de</strong>Elétrons, apoiadas por cálculos teóricos. O estudomecanístico das reacões <strong>de</strong> Perkow, Michaelis-Arbuzov e <strong>de</strong> Baeyer-Villiger <strong>de</strong> compostoscarbonílicos com nucleófilos, encontra-se emandamento. O estudo qualitativo da citotoxicida<strong>de</strong><strong>de</strong> beta-cetossulfóxidos e beta-cetossulfonas emrelação a algumas linhagens <strong>de</strong> células tumoraistambém fazem parte dos estudos do grupo.SummaryThe main scope of our research group is to elucidatethe stereo-electronic basis of the conformationalequilibrium of some alpha-heterosubstituted-carbonyl,-phosphoryl compounds, selected oximes andbeta lactamic antibiotics by means of Infrared, NuclearMagnetic Resonance, Ultraviolet and Electron Spectroscopies,supported by theoretical calculations (abinitioand semi-empirical). The mechanistic and syntheticstudies on some alpha-[diethoxyphosphoryl],alpha-[thio]-acetophenones and their correspondingenolphosphates obtained through the Perkow andMichaelis-Arbuzov reactions; and on some phenylalpha-alkylsulfonyl acetates obtained by the Baeyer-Villiger oxidative rearrangement, are in progress. Thequalitative study of the relationship between structureand citotoxicity of some beta-ketosulfoxi<strong>de</strong>s andbeta-ketosulfones against Ehrlich tumor and humanerythroleukemia cells (K562) is also in progress.Publicações Recentes Selecionadas:P.R.OLIVATO, A.K.C.A.REIS, R.RUIZ FILHO, M. DAL COLLE, andG.DISTEFANO (<strong>2002</strong>). Conformational and electronic interaction studiesof some alpha-ethylsulfinyl-p-substituted acetophenones. J.Mol.Struct.(Theochem.), 577, 177-186.P.R.OLIVATO, S.A.GUERRERO, M.H.YREIJO, R.RITTNER, and C.F.TORMENA(<strong>2002</strong>). Conformational and electronic interaction studies of 2-fluorosubstitutedN,N-dimethylacetami<strong>de</strong>s. J. Mol. Struc., 607(2-3), 87-99.P.R.OLIVATO, M.H.YREIJO, E.ANDRADE, A.RODRIGUES, J.ZUKERMAN-SCHPECTOR, G.DISTEFANO, and M.DAL COLLE (<strong>2002</strong>). Spectroscopicand theoretical studies of some alpha-ethylsulfinyl o-substitutedacetophenones. J. Mol. Struct. (Theochem.), 618, 245-257.P.R.OLIVATO, R.RUIZ FILHO, J.ZUKERMAN-SCHPECTOR, M.DAL COLLE,and G.DISTEFANO (2001). “Comparative spectroscopic and theoreticalstudies on the confoormation of some some alfa-diethoxyphosphorylcarbonyl compounds and their some alfa-ethylsulfonyl analogues”, J.Chem. Soc. Perkin Trans. 2, 97-102.<strong>Instituto</strong> <strong>de</strong> Química - Pesquisa 2001 - <strong>2002</strong> 82 Departamento <strong>de</strong> Química Fundamental
Paulo Sérgio SantosLABORATÓRIO DE ESPECTROSCOPIAMOLECULARUm dos projetos <strong>de</strong> pesquisa envolve acaracterizacao <strong>de</strong> estados eletronicos excitados <strong>de</strong>especies moleculares simples atraves daespectroscopia Raman ressonante mediante o uso dometodo <strong>de</strong> transformadas e do metodo <strong>de</strong><strong>de</strong>pen<strong>de</strong>ncia temporal.Num outro projeto o foco e´a caracterizacao das interacoes moleculares emambientes <strong>de</strong> geometrias restritas,como e´ o caso <strong>de</strong>especies moleculares incluidas em ciclo<strong>de</strong>xtrinas ouem cavida<strong>de</strong>s <strong>de</strong> zeólitas,por exemplo.Ainda nessecontexto <strong>de</strong> interacoes moleculares fracas o projetocontempla o estudo <strong>de</strong> agregacao molecular emsolucao como é caso <strong>de</strong> esquarainas em meio aquosoe não aquoso.Ainda nesse contexto se inclui o estudo<strong>de</strong> sistemas supramoleculares envolvendo interacoes<strong>de</strong> transferencia <strong>de</strong> carga assistidas por ligacoes <strong>de</strong>hidrogenio.SummaryThe main research activities involve the characterizationof excited molecular electronic states bymeans of resonance Raman spectroscopy and ofweak intermolecular interactions present in inclusioncompounds and aggregates in solution.Trabalhos selecionados 2001/<strong>2002</strong>1. Corio P, Santos PS, Pimenta MA, et al., CHEM PHYS LETT 360 (5-6):557-564 JUL 17 <strong>2002</strong>.2. Do Nascimento GM, Da Silva JEP, De Torresi SIC, et al., MOL CRYSTLIQ CRYST 374: 53-58 <strong>2002</strong>.3. Goncalves NS, Rossi LM, Noda LK, et al., INORG CHIM ACTA 329:141-146 FEB 20 <strong>2002</strong>.4. Alves WA, Tellez CA, Sala O, et al., J RAMAN SPECTROSC 32 (12):1032-1036 DEC 2001.5. Corio P, Temperini MLA, Santos PS, et al., CHEM PHYS LETT 350 (5-6):373-380 DEC 28 2001 .6. Barrientos-Astigarraga RE, Sumida CY, Almeida LCJ, et al., PHOSPHO-RUS SULFUR 171: 465-475 2001.7. Santos PS, Goncalves NS, J MOL STRUCT 570 (1-3): 75-82 AUG 12001.8. Lopes JGS, <strong>de</strong> Oliveira LFC, Santos PS, SPECTROCHIM ACTA A 57 (3):399-404 MAR 1 2001.Departamento <strong>de</strong> Química Fundamental83<strong>Instituto</strong> <strong>de</strong> Química - Pesquisa 2001 - <strong>2002</strong>