Quantum-chemical calculations of the structure and electron transitions of multimolecular films
DOI:
https://doi.org/10.31489/2019No1/62-68Keywords:
molecular oxygen, anthracene molecule, computer modeling, molecular orbitals, wave functionAbstract
Dynamic and static quenching of fluorescence occurs upon contact interaction of oxygen molecules. Of the simplest models of the complex of oxygen and anthracene, a complex consisting of one molecule of oxygen and anthracene molecule is proposed. Quantum-chemical calculations were performed by using the Gaussian 98 software package. Equilibrium geometry of the ground electron state was obtained for a complex of oxygen and anthracene molecules. The electron absorption spectrum is calculated for this complex. It is established that this complex of oxygen and anthracene is not photo-stable.
References
"1 Tang B. Zh., Zhan X.W., Yu G. Efficient blue emission from siloles. J. Mater. Chem. 2001, Vol. 11, pp. 2974 – 2978.
Casida M.E. Resent advances in density functional methods. Part I. Vol. l. Singapore: World scientific, 1995, 428 p.
Vosko S.H., Wilk L., Nusair M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can.J.A. Phys., 1980, Vol. 58, pp. 1200 – 1211.
Gurinovich G.P. Kislorod, yego lyuminestsentsiya i vliyaniye na lyuminestsentsiyu organicheskikh molekul [Oxygen, its luminescence, and the effect on luminescence of organic molecules]. Izvestiya Akademii Nauk SSSR, Ser.fiz. Bulletin of Academy of Sciences of the USSR. Physics series. 1982, Vol. 46, No. 2, pp. 362 – 366. [in Russian]
Aymukhanov A.K., Ibrayev N.Kh., Smagulov Zh.K. Polucheniye i spektral'no-kineticheskiye svoystva nanogibridnykh plenok geptadetsilovogo efira bengal'skoy rozy i poliamfolitnogo polimera. [Production and spectral-kinetic properties of nanohybrid films of Bengal rose heptadecyl ether and polyampholytic polymer]. Bulletin of the Karaganda University. Chemistry series. 2010, No. 2(58), pp. 112 – 117. [in Russian]
Aymukhanov A.K., Ibraev N.Kh., Kucherenko M.G., Chmereva T.M. Kinetika fotoreaktsiy s uchastiyem molekulyarnogo kisloroda v plenkakh lengmyura-blodzhett. [Kinetics of photoreactions involving molecular oxygen in films of Langmuir-Blodgett]. Optika i spektroskopiya - Optics and Spectroscopy. 2013, Vol. 114, No. 4, pp. 120 – 126. [in Russian]
Aymukhanov A.K., Ibraev N.Kh., Seliverstova E.V. Mezhsloynyy perenos tripletnoy energii v plenkakh Lengmyura-Blodzhett [Interlayer transfer of triplet energy in Langmuir-Blodgett films]. Bulletin of the Karaganda University. Physics series. 2008, No. (51), pp. 20 – 24. [in Russian]
Kucherenko M.G. Kinetika staticheskogo nelineynogo samotusheniya lyuminestsentsii v kolloidnykh sistemakh [Kinetics of static nonlinear self-quenching of luminescence in colloidal systems] // - Kolloid. Zhurnal - Colloid Journal . - 1998. - Vol.60. No. 3. - pp. 380-388. [in Russian]
Rullens F., Divillers M., Laschevsky A. New Regular, Amphiphilic Poly(ampholyte)s: Synthesis and Characterization. Macromolecular Chemistry and Physics. 2004, Vol. 205, pp. 1155 – 1166.
Terenin A.N. Fotonika molekul krasiteley - Photonics of dye molecules. Leningrad: Science, 1967, 616 p. [in Russian]
Nurmukhametov R.N. Pogloshcheniye i lyuminestsentsiya aromaticheskikh soyedineniy. - Absorption and luminescence of aromatic compounds. M.: Chemistry, 1971. - 216 p. [in Russian]
Nurmukhametov R.N., Plotnikov V.G., Shigorin D.N. Priroda vozbuzhdennykh elektronnykh sostoyaniy i lyuminestsentsiya molekul [The nature of the excited electron states and the luminescence of molecules]. Zhurnal fizicheskoy khimii. 1966, Vol. 40, No. 5, pp. 1154 – 1157.
Birks T.B. Photophysics of aromatic molecules. Sidney-London, 1970, 645 p.
Mazhenov N.A., Kopbalina K.B., Effect of oxygen on the excited state of complex organic molecules. Eurasian Physical Technical Journal. 2012, Vol. 9, No. 2(18), 57 – 60."
