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Abstrakty
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.
Wydawca
Czasopismo
Rocznik
Tom
Strony
886--904
Opis fizyczny
Bibliogr. 83 poz., rys., tab.
Twórcy
autor
- Department of Physics, Faculty of Arts and Sciences, Amasya University, 05000, Amasya, Turkey
autor
- Department of Physics, Faculty of Arts and Sciences, Amasya University, 05000, Amasya, Turkey
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).
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-c8e7f4b4-bc93-4d41-a585-db2a340bb071