Narzędzia help

Preferencje help
Widoczny [Schowaj] Abstrakt
Liczba wyników
first previous next last
cannonical link button

http://yadda.icm.edu.pl:80/baztech/element/bwmeta1.element.baztech-c8e7f4b4-bc93-4d41-a585-db2a340bb071

Czasopismo

Materials Science Poland

Tytuł artykułu

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Autorzy Evecen, M.  Tanak, H. 
Treść / Zawartość http://www.materialsscience.pwr.wroc.pl/
Warianty tytułu
Języki publikacji EN
Abstrakty
EN In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.
Słowa kluczowe
EN coumarin   vibrational spectroscopy   density functional theory   chemical shifts   electronic properties  
Wydawca Springer
Czasopismo Materials Science Poland
Rocznik 2016
Tom Vol. 34, No. 4
Strony 886--904
Opis fizyczny Bibliogr. 83 poz., rys., tab.
Twórcy
autor Evecen, M.
  • Department of Physics, Faculty of Arts and Sciences, Amasya University, 05000, Amasya, Turkey
autor Tanak, H.
  • Department of Physics, Faculty of Arts and Sciences, Amasya University, 05000, Amasya, Turkey, hasantanak@gmail.com
Bibliografia
[1] LISGARTEN J.N., POTTER B.S., AYMAMI J., OKETCH-RABAH H., PALMER, R.A., J. Chem. Crystallogr., 33 (2003), 149.
[2] SHARMA P.N., SHOEB A., KAPIL R.S., POPLI S.P., Indian J. Chem. B, 17 (1979), 299.
[3] SHARMA P.N., SHOEB A., KAPIL R.S., POPLI S.P., Indian J. Chem. B, 19 (1980), 938.
[4] SHARMA P.N., SHOEB A., KAPIL R.S., POPLI S.P., Phytochemistry, 20 (1981), 335.
[5] Enraf-Nonius CAD-4 Express ’88 Software, EnrafNonius: Delft, Holland, 1988.
[6] NORTH A.C.T., PHILIPS D.C., MATHEWS F.S., Acta Crystallogr. A, 24 (1968), 351.
[7] JONES G., JACKSON W.R., CHOI C., BERGMARK W.R., J. Phys. Chem., 89 (1985), 294.
[8] TRENOR S.R., SHULTZ A.R., LOVE B.J., LONG T.E., Chem. Rev., 104 (2004), 3059.
[9] HUNG T.T., LU Y.J., LIAO W.Y., HUANG C.L., IEEE T. Magn., 43 (2007), 867.
[10] KUMAR K.M., KOUR D., KAPOOR K., MAHABALESHWARAIAH N.M., KOTRESH O., GUPTA V.K., KANT R., Acta Crystallogr. E, 68 (2012), o878.
[11] HAULT J.R.S., PAYA M., Vascul. Pharmacol., 27 (1996), 713.
[12] RIVEIRO M.E., KIMPE N.D., MOGLIONI A., VAZQUEZ R., MONCZOR F., SHAYO C., DAVIO C., Curr. Med. Chem., 17 (2010), 1325.
[13] SIVAGURU P., SANDHIYA R., ADHIYAMAN M., LALITHA A., Tetrahedron Lett., 57 (23) (2016), 2496.
[14] ZHANG Y., GUO Z.J., YOU X.Z., J. Am. Chem. Soc., 123 (2001), 9378.
[15] PROFT DE F., GEERLINGS P., Chem. Rev., 101 (2001), 1451.
[16] BINGOL ALPASLAN Y., GOKCE H., ALPASLAN G., MACIT M., J. Mol. Struct., 1097 (2015), 171.
[17] TANAK H., ERSAHIN F., KOYSAL Y., AGAR E., ISIK S, YAVUZ M., J. Mol. Model., 15 (2009), 1281.
[18] MAHABALESHWARAIAH N.M., KUMAR K.M., KOTRESH O., AL-ERYANI W.F.A., DEVARAJEGOWDA H.C., Acta Crystallogr. E, 68 (2012), o1566.
[19] FRISCH M.J., TRUCKS G.W., SCHLEGEL H.B., Gaussian 09, Revision C.01, Gaussian, Inc.: Wallingford, CT, 2009.
[20] DENNINGTON R., KEITH T., MILLAM J., GaussView, Version 5, Semichem Inc.: Shawnee Mission, KS, 2009.
[21] WOLINSKI K., HINTON J.F., PULAY P., J. Am. Chem. Soc., 112 (1990), 8251.
[22] TOY M., TANAK H., Spectrochim. Acta A, 152 (2016), 530.
[23] CANCCS E., MENNUCCI B., TOMASI J., J. Chem. Phys., 107 (1997), 3032.
[24] PHAKHODEE W., LAPHOOKHIEO S., PRIOR T.J., RUJIWATRA A., Acta Crystallogr. E, 68 (2012), o3421.
[25] DEVARAJEGOWDA H.C., KUMAR K.M., SEENIVASA S., ARUNKASHI H.K., KOTRESH O., Acta Crystallogr. E, 69 (2013), o192.
[26] SINHA S., OSMAN H., WAHAB H.A., HEMAMALINI M., FUN H.K., Acta Crystallogr. E, 67 (2011), o3457.
[27] TANAK H., AGAR A.A., BUYUKGUNGOR O., Spectrochim. Acta A, 87 (2012), 15.
[28] AGAR A.A., TANAK H., YAVUZ M., Mol. Phys., 108 (2010), 1759.
[29] TEIMOURI A., EMAMI M., CHERMAHINI A.N., DABBAGH H.A., Spectrochim. Acta A, 71 (2009), 1749.
[30] DERELI O., BAHCELI S., ABBAS A., NASEER M.M., Monatsh. Chem., 146 (2015), 1473.
[31] SILVERSTEIN R.M., BASSELER G.C., MORILL C., Spectroscopic Identification of Organic Compounds, Wiley, New York, 1981.
[32] RAHMAN T.U., ARFAN M., MAHMOOD T., LIAQAT W., GILANI M.A., UDDI G., LUDWIG R., ZAMAN K., CHOUDHARY M.I., KHATTAK K.F., AYUB K., Spectrochim. Acta A, 146 (2015), 24.
[33] SINGH R.N., PRASAD S.C., Spectrochim. Acta A, 34 (1974), 39.
[34] SARIKAYA K.E., DERELI O., ¨ J. Mol. Struct., 1052 (2013), 214.
[35] BABU P.C., SUNDARAGANESAN N., DERELI O., TURKKAN E., Spectrochim. Acta A, 79 (2011), 562.
[36] SUBRAMANIAN N., SUNDARAGANESAN N., DERELI O., TURKKAN E., Spectrochim. Acta A, 83 (2011), 165.
[37] KALAICHELVAN S., SUNDARAGANESAN N., DERELI O., SAYIN U., Spectrochim. Acta A, 85 (2012), 189.
[38] LITIVINOV G., Proceedings of the XIII International Conference on Raman Spectroscopy, Wurzburg, Germany, 1992.
[39] EL-GOGARY T.M., SOLIMAN M.S., Spectrochim. Acta A, 57 (2001), 2647.
[40] AL-SAADI A.A., LAANE J., J. Mol. Struct., 830 (2007), 46.
[41] PARLAK C., J. Mol. Struct., 966 (2010), 1.
[42] SUNDARAGANESAN N., ANAND B., MEGANATHAN C., DOMINIC JOSHUA B., SALEEM H., Spectrochim. Acta A, 69 (2008), 198.
[43] ARJUNAN V., SANTHANAM R., SAKILADEVI S., MARCHEWKA M.K., MOHAN S., J. Mol. Struct., 1037 (2013), 305.
[44] MOGHADDAM F.M., FOROUSHANI B.K., J. Mol. Struct., 1065 (2014), 235.
[45] SAJAN D., ERDOGDU Y., RESHMY R., DERELI O., KURIEN THOMAS K., HUBERT JOE I., Spectrochim. Acta A, 82 (2011), 118.
[46] SRI N.U., CHAITANYA K., PRASAD M.V.S., VEERAIAH V., VEERAIAH A., Spectrochim. Acta A, 97 (2012), 728.
[47] PRABHUA T., PERIANDY S., RAMALINGAM S., Spectrochim. Acta A, 83 (2011), 8.
[48] TECKLENBURG M.M.J., KOSNAK D.J., BHATNAGAR A., MOHANTY D.K., J. Raman Spectrosc., 28 (1997), 755.
[49] PAJAZK J., ROSPENK M., RAMAEKERS R., MAES G., GŁOWIAK T., SOBCZYK L., Chem. Phys., 278 (2002), 89.
[50] ARIVAZHAGAN M., KRISHNAKUMAR V., JOHNXAVIER R., ILANGO V., BALACHANDRAN K., Spectrochim. Acta A, 72 (2009), 941.
[51] RAHMAN T.U., ARFAN M., MAHMOOD T., LIAQAT W., GILANI M.A., UDDIN G., LUDWING R., ZAMAN K., CHOUDHARY M.I., KHATTAK K.F., AYUB K., Spectrochim. Acta A, 146 (2015), 24.
[52] SILVERSTEIN R.M., WEBSTOR F.X., Spectrometric Identification of Organic Compounds, 6th ed., John Willey & Sons, New York, 1998.
[53] BELLAMY L.J., The Infrared Spectra of Complex Molecules, Chapman and Hall, London, 1975.
[54] RAO C.N., Chemical Application of Infrared Spectroscopy, Academic Press, New York, 1963.
[55] THANIKACHALAM V., PERIYANAYAGASAMY V., JAYABHARATHI J., MANIKANDAN G., SALEEM H., SUBASHCHANDRABOSE S., ERDOGDU Y., Spectrochim. Acta A, 87 (2012), 86.
[56] MANI P., UMAMAHESWARI H., DOMINIC JOSHUA B., SUNDARAGANESAN N., J. Mol. Struct., 868 (2008), 44.
[57] KAKKAR R., DUA A., ZAIDI S., Spectrochim. Acta A, 68 (2007), 1362.
[58] TANAK H., J. Mol. Struct., 1090 (2015), 86.
[59] TANAK H., AGAR A.A., BUY ¨ UKG ¨ UNG ¨ OR ¨ O., Spectrochim. Acta A, 118 (2014), 672.
[60] RAJESH P., GUNASEKARAN S., GNANASAMBANDAN T., SESHADRI S., Spectrochim. Acta A, 137 (2015), 1184.
[61] RAMYA T., GUNASEKARAN S., RAMKUMAAR G.R., Spectrochim. Acta A, 149 (2015), 132.
[62] KRISHNAN G.K., SIVAKUMAR R., THANIKACHALAM V., SALEEM H., AROCKIA DOSS M., Spectrochim. Acta A, 144 (2015), 29.
[63] ERDOGDU Y., SAGLAM S., DERELI O., ¨ Opt. Spectrosc.+, 119 (2015), 441.
[64] RAMYA T., GUNASEKARAN S., RAMKUMAAR G.R., Spectrochim. Acta A, 149 (2015), 132.
[65] PISANI L., CATTO M., NICOLOTTI O., GROSSI G., BRACCIO DI M., SOTO-OTERO R., MENDEZALVAREZ E., STEFANACHI A., GADALETA D., CAROTTI A., Eur. J. Med. Chem., 70 (2013), 723.
[66] JAMES C., AMAL RAJ A., REGHUNATHAN R., HUBERT JOE I., JAYAKUMAR V.S., J. Raman Spectrosc., 37 (2006), 1381.
[67] LIU J.N., CHEN Z.R., YUAN S.F., ZHEJIANG J., J. Zhejiang Univ.-Sc. B, 6 (2005), 584.
[68] MUTHU S., PRASATH M., Spectrochim. Acta A, 115 (2013),789.
[69] SCHWENKE D.W., TRUHLAR D.G., J. Chem. Phys., 82 (1985), 2418.
[70] GUTOWSKI M., CHALASINSKI G., J. Chem. Phys., 98 (1993), 4728.
[71] TANAK H., PAWLUS K., MARCHEWKA M.K., PIETRASZKO A., Spectrochim. Acta A, 118 (2014), 82.
[72] FLEMING I. Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.
[73] EVECEN M., TANAK H., TINMAZ F., DEGE N., ˙ ILHAN˙ I.O., ¨ J. Mol. Struct., 1126 (2016), 117.
[74] SINGH S.J., PANDEY S.M., Indian J. Pure Ap. Phy., 12 (1974), 300.
[75] TANAK H., J. Phys. Chem. A, 115 (2011), 13865.
[76] SAJAN D., JOE H., JAYAKUMAR V.S., ZALESKI J., J. Mol. Struct., 785 (2006), 43.
[77] THANTHIRIWATTE K.S., SILVA DE N.K.M., J. Mol. Struc.-Theochem, 617 (2002), 169.
[78] SUN Y.X., HAO Q.L., WEI W.X., YU Z.X., LU L.D., WANG X., WANG Y.S., J. Mol. Struct., 929 (2009), 10.
[79] TANAK H., Int. J. Quantum Chem., 112 (2012), 2392.
[80] SWARNALATHA N., GUNASEKARAN S., MUTHU S., NAGARAJAN M., Spectrochim. Acta A, 137 (2015), 721.
[81] MANIMEKALAI A., VIJAYALAKSHMI N., Spectrochim. Acta A, 136 (2015), 388.
[82] ZHAO P.S., XU J.M., ZHANG W.G., JIAN F.F., ZHANG L., Struct. Chem., 18 (2007), 993.
[83] TANAK H., Mol. Phys., 112 (2014), 1553.
Uwagi
Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).
Kolekcja BazTech
Identyfikator YADDA bwmeta1.element.baztech-c8e7f4b4-bc93-4d41-a585-db2a340bb071
Identyfikatory
DOI 10.1515/msp-2016-0115