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Browsing by Subject "DFT"

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2,6-Distrilpridin molekülünün molekül yapısının ve titreşim frekanslarının teorik olarak incelenmesi

Gürşen, Yeşim (Sakarya Üniversitesi, 2006)

Bu çalışmada 2,6 distrilpridin (C21H17N) bileşiğinin geometrik optimizasyonu vetitreşim frekansları temel durumda iken sırasıyla Hartree-Fock ve B3LYP matodunda6-31G(d) temel seti kullanılarak hesaplandı. Hesaplanan değerler ...
A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)

Jaffar, Kinza; Riaz, Saima; Afzal, Qaba Qusain; Perveen, Mehvish; Tahir, Muhammad Asif; Nazir, Sidra; Iqbal, Javed; Alrowaili, Z. A.; ben Ahmed, Samia (2022)

In this study, Density Functional Theory (DFT) calculations were performed to evaluate the efficiency of phosphorene as a carrier for delivery of felodipine. The felodipine drug, phosphorene carrier, and felodipinephosphorene ...
A theoretical investigation on hirshfeld surface, IR., UV-Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(L-proline)zinc(II)

Boudjenane, FZ; Benyahlou, ZD; Belhachemi, MHM; Boukabcha, N; Tamer, Ö; Yahiaoui, S; Atalay, Y; Tarcan, E; Chouaih, A (2023)

This study presents quantum chemical computations and in silico molecular docking for a Zn(II) complex from the proline derivative family, with the chemical formula C10H18Br2N2O4Zn, while the synthesis involved a mixture ...
Bazı piridin ve pirimidin bileşiklerinin geometrik, elektronik ve spektroskopik özelliklerinin teorik olarak incelenmesi

Pir, Hacer (Sakarya Üniversitesi, 2013)

Bu çalıĢmada, piridin ve pirimidin bileĢiklerinin taban durumunda geometrik, elektronik ve spektroskopik özelliklerini Hartree-Fock (HF) ve Becke-3-Lee-YangParr (B3LYP) metotları ile 6-311++G(d,p) baz seti kullanarak ...
Designing of near-IR organic semiconductors for photodetectors: Machine learning and data mining assisted efficient pipeline

Alfryyan, N; Saqib, M; Ali, S; Mubashir, T; Tahir, MH; Alrowaili, ZA; Al-Buriahi, MS (2023)

Near-infrared organic semiconductors are attractive candidates for photodetector applications due to their inherent characteristics such as room temperature operating conditions, flexible substrates compatibility, ease of ...
Designing phenyl-di-p-tolyl-amine-based asymmetric small molecular donor materials with favorable photovoltaic parameters

Zahid, Humna; ul Ghazali, Zanib; Shehzad, Rao Aqil; Iqbal, Javed; Al-Buriahi, M. S.; Alfryyan, Nada; Mahmoud, Zakaria M. M.; Alrowaili, Z. A. (2022)

In the quest to enhance photovoltaic devices' efficiency and swift progress in the organic solar cell, community scientists are focusing on small molecules donors. The four specific donor molecules, namely TDMDN1, TDMDN2, ...
DFT and Molecular Docking Study of 1-(2 '-Thiophen)-2-propen-1-one-3-(2,3,5-trichlorophenyl) (TTCP) Molecule as Antiviral to Covid-19 Main Protease

Ipek, Cengiz; Gumus, Hacer; Simsek, Merve; Tosun, Murat (SPRINGER HEIDELBERG, )

Thiophene-containing compounds have antiviral properties and may be among the drugs tested for the treatment of COVID-19 diseases. In order to better understand the molecular definition of the 1-(2 '-Thiophen)-2-propen-1 ...
Effect of electron donors on the photophysical and theoretical properties of BODIPY dyes based on tetrazolo[1,5-a]quinoline

Arslan, Baris Seckin; Derin, Yavuz; Misir, Bursa Albayrak; Kaya, Savas; Sisman, Ilkay; Tutar, Ahmet; Nebioglu, Mehmet (2022)

Novel tetrazolo[1,5-a] quinoline-based BODIPY dyes ( 6b-d ) were synthesized and characterized by photo -physical and theoretical methods. Except for 6c , fluorescence quantum yield of the dyes increased paral-lelly with ...
Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)

Akram, Wisha; Nadeem, Emaan; Ayub, Khurshid; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan; Katubi, Khadijah Mohammedsaleh; Ibraheem, Awad A. (2022)

In the quest of better non-linear optical (NLO) materials, a DFT method is employed on alkali metals doped C2N to investigate the optoelectronic characteristics. To understand the optoelectronic properties the charge ...
Experimental and Computational Interaction Studies of (E)-N'-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with alpha-Glucosidase and alpha-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study

Karrouchi, Khalid; Fettach, Saad; Tamer, Omer; Avci, Davut; Basoglu, Adil; Atalay, Yusuf; Radi, Smaail; Ghabbour, Hazem A.; Mabkhot, Yahia N. (2022)

Herein we report the synthesis, DFT calculations, and molecular docking studies of a pyrazole derivative, (E)-N'-benzylidene-5-methyl-1H-pyrazole-3-carbohydrazide (E-BMPC) as alpha-glucosidase and alpha-amylase inhibitor. ...
Experimental and Computational Interaction Studies of (E)-N’-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with ?-Glucosidase and ?-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Biophysical Study

Karrouchi K.; Fettach S.; Tamer Ö.; Avcı D.; Başoğlu A.; Atalay Y.; Radi S.; Ghabbour H.A.; Mabkhot Y.N.; Faouzi M.E.A.; Ansar M. (2023)

Herein we report the synthesis, DFT calculations, and molecular docking studies of a pyrazole derivative, (E)-N'-benzylidene-5-methyl-1H-pyrazole-3-carbohydrazide (E-BMPC) as ?-glucosidase and ?-amylase inhibitor. Molecular ...
Experimental and theoretical approaches on structural, spectroscopic (FT-IR and UV-Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6-chloropyridine-2-carboxylic acid

Dege, Necmi; Tamer, Omer; Simsek, Merve; Avci, Davut; Yaman, Mavise; Basoglu, Adil; Atalay, Yusuf (2022)

Novel transition metal-based complexes that may be of value as biological agents and/or nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6-chloropyridine-2-carboxylic acid (LH), were successfully ...
First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

Al-Qaisi, Samah; Mushtaq, Muhammad; Alomairy, Sultan; Vu, Tuan V.; Rached, Habib; Ul Haq, Bakhtiar; Mahmood, Q.; Al-Buriahi, M. S. (2022)

Investigations of stable lead-free perovskites have ignited an increasing interest in overcoming lead-based perovskites' instability and toxicity problems. This study thoroughly investigated the transport, nature of ...
Heteroatom içeren bazı aromatik moleküllerin lineer olmayan optik ve spektroskopik özelliklerinin teorik olarak incelenmesi

Avcı, Davut (Sakarya Üniversitesi, 2009)

Bu tezin amacı, heteroatom içeren bazı aromatik moleküllerin taban durumunda lineer olmayan optik ve spektroskopik özelliklerini Hartree-Fock (HF) ve Becke-3-Lee-Yang-Parr (B3LYP) metotları ile farklı temel setler kullanarak ...
Karışık ligandlı Cd(II) kompleksinin sentezi, yapısal,Foto-fiziksel ve moleküler kenetlenme özelliklerinin incelenmesi

Feyzioğlu, Kağan Fehmi (Sakarya Üniversitesi, 2019)

GİRİŞ VE AMAÇ: Hemovijilans, kan ve ürünlerinin elde edilmesinden son alıcıların takibine kadar bütün transfüzyon basamaklarını eksiksiz izleme prosedürüdür. Hemovijilansın ana hedefi, transfüzyonun güvenliğini arttırmaktır. ...
L-metiyoninyum nitrat bileşiğinin geometrik ve spektroskopik özelliklerinin DFT metotlarıyla incelenmesi

Arıoğlu, Çağla (Sakarya Üniversitesi, 2015)

Tezde yapılan bütün teorik hesaplamalar Gaussian 09W ve GaussianView 5 paket programları kullanılarak gerçekleştirilmiştir. L-metiyoninyum nitrat bileşiğinin taban durumu geometrik yapısı yoğunluk fonksiyonel teorisinin ...
Melamin diborat molekülünün molekül yapısının ve titreşim frekanslarının teorik olarak incelenmesi

Avcı, Davut (Sakarya Üniversitesi, 2005)

ÖZET Anahtar kelimeler: Melamin diborat; İR spektrumu; DFT; HF; Titreşim işaretleme; Triazin halkası. Temel halde bulunan melamin diborat'ın titreşim frekansları ve geometrik yapısı Hartree-Fock ve yoğunluk fonksiyonu ...
Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine

Gunay, N.; Tamer, O.; Avci, D.; Tarcan, E.; Atalay, Y. (SOC MEXICANA FISICA, 2020)

In this present methodical study, besed on the density functional theory (DFT), the first-principles calculations have been employed successfully to study the structural and electronic properties of N-acetyl-DL-methionine ...
Molecular Structure and Vibrational and Chemical Shift Assignments of 2α,8-Dihydroxy-1β-Methoxy-P-Menthane By Dft And Ab Initio Hf Calculations

C. Uyanık; K. Esmer; D. Avcı; E. Tarcan; T. Çelik; Y. Atalay (Sakarya Üniversitesi Fen Edebiyat Fakültesi, 2008)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 2α,8-Dihydroxy-1β-methoxy-p-menthane in the ground state were ...
N,N dimetiltriptamin’in geometrik ve spektroskopik özelliklerinin teorik olarak incelenmesi

Öner, Nazmiye (Sakarya Üniversitesi, 2015)

Spektrumu, NLO ve NBO analizi, Ruh molekülü, DMT, HSEH1PBE, B3LYP. Gaussian 09W ve GaussianView 5 paket programı yardımıyla B3LYP ve HSEH1PBE yöntemleri kullanılarak 6-311++G(d,p) temel seti kullanılarak N,N-Dimetiltriptamin ...