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Relevant bibliographies by topics / B3LYP/6-311++G**

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Academic literature on the topic 'B3LYP/6-311++G**'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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Journal articles on the topic "B3LYP/6-311++G**"

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Nori-Shargh, Davood, Neda Hassanzadeh, Meisam Kosari, Parvin Rabieikarahroudi, Hooriye Yahyaei, and Sasan Sharifi. "Stereoelectronic interaction effects on the conformational properties of 5-methyl-5-aza-1,3-dithiacyclohexane and its analogous containing N, P, O, and Se atoms — A hybrid density functional theory (DFT), ab initio study, and natural bond orbital (NBO) analysis." Canadian Journal of Chemistry 88, no. 7 (2010): 579–87. http://dx.doi.org/10.1139/v10-022.

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Natural bond orbital (NBO) analysis, hybrid density functional theory (hybrid DFT: B3LYP/6-311+G**//B3LYP/6-311+G**), and ab initio molecular orbital (MO: MP2/6-311+G**//B3LYP/6-311+G**) based methods were used to study the electronic delocalization energy (DE), dipole–dipole interactions, and steric repulsions on the conformational properties of 5-methyl-5-aza-1,3-dioxacyclohexane (1) (-phospha- (2), -arsena- (3)), 5-methyl-5-aza-1,3-dithiacyclohexane (4) (-phospha- (5), -arsena- (6)), and 5-methyl-5-aza-1,3-diselenacyclohexane (7) (-phospha- (8), -arsena- (9)). The MP2/6-311+G**//B3LYP/6-311

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Pye, Cory C., Daniel C. M. Whynot, Christopher R. Corbeil, and Darren J. W. Mercer. "Desymmetrization in geometry optimization: application to an ab initio study of copper(I) hydration." Pure and Applied Chemistry 92, no. 10 (2020): 1643–54. http://dx.doi.org/10.1515/pac-2019-1118.

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AbstractGroup theoretical arguments are used to find the subgroup corresponding to symmetry reduction along a particular irreducible representation of a group. The results are used to guide the search for stationary points on the potential energy surface of hydrated copper(I) ion at the HF/6-31G∗, HF/6-31+G∗, HF/6-311+G∗, MP2/6-31G∗, MP2/6-31+G∗, MP2/6-311+G∗, B3LYP/6-31G∗, B3LYP/6-31+G∗, and B3LYP/6-311+G∗ levels. The better levels give the most stable coordination number of two. The effect of desymmetrization on the Cu-O distances and stretching frequencies has been examined.

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Alvarez, Maria, Edgardo Saavedra, Mónica Olivella, Fernando Suvire, Miguel Zamora, and Ricardo Enriz. "Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl." Open Chemistry 10, no. 1 (2012): 248–55. http://dx.doi.org/10.2478/s11532-011-0136-1.

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AbstractThe multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis crown conformation as the energetically preferred form for this compound, which is

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Pantazis, Dimitrios A., Athanassios C. Tsipis, and Constantinos A. Tsipis. "Theoretical Study on the Mechanism of Reaction of Ground-State Fe Atoms with Carbon Dioxide." Collection of Czechoslovak Chemical Communications 69, no. 1 (2004): 13–33. http://dx.doi.org/10.1135/cccc20040013.

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Density functional calculations at the B3LYP level of theory, using the 6-31G(d) and 6-311+G(3df) basis sets, provide a satisfactory description of the geometric and energetic reaction profile of the Fe + CO2 → FeO + CO reaction. The reaction is predicted to be endothermic by 23.24 kcal/mol at the B3LYP/6-311+G(3df)//B3LYP/6-31G(d) level of theory and to proceed by formation of either a Fe(η2-OCO) or a Fe(η3-OCO) intermediate. The Fe(η2-OCO) intermediate in the 5A' ground state is weakly bound with respect to Fe(5D) and CO2 dissociation products by 0.78 (2.88) kcal/mol at the B3LYP/6-31G(d) (B

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SHAABANZADEH, MASOUD, HAMID HASHEMIMOGHADDAM, MARYAM BIKHOF TORBATI, and TAHEREH SOLEYMANI AHOEE. "SYNTHESIS AND GIAO NMR CALCULATIONS FOR TWO DIASTEREOISOMERS OF 2′-ACETYLOXY-2′-PHENYLSPIRO[INDENO[1,2-b]QUINOXALIN-11,1′-CYCLOPROPANE]." Journal of Theoretical and Computational Chemistry 11, no. 06 (2012): 1227–36. http://dx.doi.org/10.1142/s0219633612500824.

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Two diastereoisomers of 2′-acetyloxy-2′-phenylspiro[indeno[1,2-b]quinoxalin-11,1′-cyclopropane] were synthesized and their 1 H NMR spectra were recorded. Their chemical structures were fully optimized at B3LYP/6-311+G(d,p) level of theory using the Gaussian 03W program package. The 1 H NMR chemical shifts were calculated for geometry-optimized structures of the diastereoisomers with the gauge independent atomic orbital (GIAO) and B3LYP method with the 6-311+G(d,p), 6-311++G(d), 6-31++G(d,p) and 6-31+G(d) basis sets. The computational results were then compared with the experimental values and

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Gholamhoseinpour, Mahboobeh, Sayyed Faramarz Tayyari, and Saeedreza Emamian. "Conformational stability, barriers to internal rotations, and normal coordinate analysis of acetone and its2H-isotopomers." Canadian Journal of Chemistry 94, no. 10 (2016): 818–26. http://dx.doi.org/10.1139/cjc-2016-0163.

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Molecular structure and vibrational spectra of acetone, acetone-d3, and acetone-d6were investigated by means of ab initio and density functional theory (DFT) calculations. The harmonic and anharmonic vibrational frequencies of the acetone isotopomers were calculated at the B3LYP (using the 6–311++G(3df,3pd) basis set) and B2PLYP (using the 6–31+(2d,p) and 6–311G(2df,p) basis sets) levels. The calculated frequencies and the Raman and infrared (IR) intensities were compared with the experimental results. Excellent agreement between calculated and observed vibrational wavenumbers was obtained. Ad

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Li, Xiao-Hong, and Xian-Zhou Zhang. "The spectroscopic NMR analysis of 2-dicyanovinyl-5-phenylthiophene by the density functional method." Canadian Journal of Chemistry 91, no. 6 (2013): 375–81. http://dx.doi.org/10.1139/cjc-2012-0482.

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Quantum chemistry calculations have been performed by using the Gaussian03 program to compute the optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-phenylthiophene (C14H8N2S) in the ground state. Atomic charges at B3LYP/6-311++G(d,p) level are also calculated. Potential energy distributions (PEDs) using MOLVIB program are also used to interpret the theoretical vibrational spectra of the title compound. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for the IR spectra of the title compound have been const

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Toh, Pek Lan, Rosfayanti Rasmidi, Montha Meepripruk, Lee Sin Ang, Shukri Sulaiman, and Mohamed Ismail Mohamed-Ibrahim. "First Principles Density Functional Theory Investigation on the Structural, Energetic and Electronic Properties of 6–Bromo–4–Oxo–4H–Chromene–3–Carbaldehyde." Applied Mechanics and Materials 835 (May 2016): 308–14. http://dx.doi.org/10.4028/www.scientific.net/amm.835.308.

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In this paper, we report the first principles Density Functional Theory (DFT) calculation to study the structural, energetic, and electronics properties of the 6–Bromo–4–Oxo–4H–Chromene–3–Carbaldehyde, C10H5BrO3 molecular framework. Geometry optimization technique was carried out to find the local energy minimum of the title compound using four hybrid DFT functionals with the basis set of 6–311++G**. The optimized molecular structure of C10H5BrO3 cluster was then used to determine the HOMO–LUMO gaps, Molecular Electrostatic Potential (MEP), Mulliken atomic charges, and others. Using the four h

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Atalay, Abdurrahman, Fatih Çelik, Yasemin Ünver, Kemal Sancak, and Kamil Kaygusuz. "Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide." Letters in Organic Chemistry 16, no. 3 (2019): 215–25. http://dx.doi.org/10.2174/1570178615666181002141949.

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The optimized structural parameters and electronic properties including frontier molecular orbital (FMO) analysis, molecular electrostatic potential and NBO charge analysis of (E,Z)-2-(4- amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N&#039;-(thiophene-2-ylmethylene) acetohydrazide were investigated by using density functional theory (DFT) at B3LYP/6-311++G(d,p) level. The global reactivity parameters were evaluated in accordance with the energy values of HOMO and LUMO of each determined conformer. The molecule was experimentally characterized by means of FT-IR and

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Shlyapnikov, Dmitry B., and Valentin P. Feshin. "Estimation of the 35Cl NQR Frequencies of Some Organic and Organometallic Molecules Using ab initio Calculations at Different Levels and Basis Sets." Zeitschrift für Naturforschung A 57, no. 12 (2002): 974–76. http://dx.doi.org/10.1515/zna-2002-1211.

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Ab initio calculations of organic and organometallic molecules at RHF, B3LYP and MP2 levels and 6-31G(d), 6-31+G(d), 6-311G(d) and 6-311+G(d) basis sets were executed. They were used to estimate the 35Cl NQR frequencies of these molecules. A satisfactory agreement between experimental and estimated NQR frequencies was obtained for the populations of the less diffuse 3p-components of the Cl atom valence p-orbitals obtained from the RHF, B3LYP and MP2 calculations with the split valence basis sets 6-31G(d) and 6-31+G(d). An analogous conformity was not obtained using the 6-311G(d) and 6-311+G(d)

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Dissertations / Theses on the topic "B3LYP/6-311++G**"

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Schultz, Spencer Albert. "An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes." Thesis, Virginia Tech, 2019. http://hdl.handle.net/10919/87470.

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Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and ether stretches is not yet fully understood depriving researchers of a quick and simple technique for analyzing morphological changes. The symmetric sulfonate stretch could be used to track changes in the ionic clusters formed within the membrane while the ether stretch will provide insight into the

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Harb, Zeinab. "Détermination théorique des paramètres RMN de métabolites et protéines." Phd thesis, Université Claude Bernard - Lyon I, 2011. http://tel.archives-ouvertes.fr/tel-00740957.

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Ce travail présente une étude théorique des spectres RMN de molécules biologiques. Dans la première partie, les calculs DFT des paramètres RMN (déplacements chimiques et constantes de couplage spin-spin) pour les protons liés à des atomes de carbone ont été réalisés pour quatre métabolites de la prostate: la putrescine, la spermidine, la spermine, et la sarcosine, et trois métabolites du cerveau: l'acétate, l'alanine et la sérine. Une étude théorique systématique, dans l'approche DFT, des paramètres de RMN des métabolites a montré que la méthode B3LYP/6-311++G** est un bon compromis entre la p

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Atieh, Zeinab. "Détermination Théorique des Paramètres RMN de Métabolites et Protéines." Phd thesis, Université Claude Bernard - Lyon I, 2011. http://tel.archives-ouvertes.fr/tel-00670018.

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Ce travail présente une étude théorique des spectres RMN de molécules biologiques. Dans la première partie, les calculs DFT des paramètres RMN (déplacements chimiques et constantes de couplage spin-spin) pour les protons liés à des atomes de carbone ont été réalisés pour quatre métabolites de la prostate: la putrescine, la spermidine, la spermine, et la sarcosine, et trois métabolites du cerveau: l'acétate, l'alanine et la sérine. Une étude théorique systématique, dans l'approche DFT, des paramètres de RMN des métabolites a montré que la méthode B3LYP/6- 311++G** est un bon compromis entre la

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Book chapters on the topic "B3LYP/6-311++G**"

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Pottachola, Sumayya, Arifa Kaniyantavida, and Muraleedharan Karuvanthodiyil. "DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.98647.

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A theoretical evaluation of the antioxidant activity of natural pigment delphinidin (1a) and derivatives 1b, 1c, 1d & 1e was performed using the DFT-B3LYP/6–311 + G (d, p) level of theory. Three potential working mechanisms, hydrogen atom transfer (HAT), stepwise electron transfer proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET), have been investigated. The physiochemical parameters, including O–H bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE), have been calculated in the gas phase and aqueous phase. The study found that the most suitable mechanism for explaining antioxidant activity is HAT in the gas phase and SPLET in the aqueous medium in this level of theory. Spin density calculation and delocalization index of studied molecules also support the radical scavenging activity. When incorporated into natural pigment delphinidin, the gallate moiety can enhance the activity and stability of the compounds.

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Conference papers on the topic "B3LYP/6-311++G**"

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Shirokova, E. A., A. G. Razuvaev, A. V. Mayorov, B. Aradi, T. Frauenheim, and S. K. Ignatov. "Neutral water clusters in the Earth’s atmosphere: The effect of orientational isomerism on their concentrations and thermodynamic parameters." In Physics of Auroral Phenomena. FRC KSC RAS, 2020. http://dx.doi.org/10.37614/2588-0039.2020.43.039.

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In order to estimate the effect of orientational isomerism on the thermodynamic parameters and concentrations of water clusters in the gas phase, all possible structures of book, cageand prismconformations of water hexamer (H2O)6have been studied using the DFT (B3LYP/6-311++G(2d,2p)), G4, DFTB, W1BD and MB-pol calculations. It was found that taking into account of the orientational isomerism leads to the values of water cluster gas-phase concentrations different by 1–2 orders of magnitude from the results obtained when only single or several most energetically favorable structures are consider

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Morais, Jefferson Lorençoni de, Yago Francisco Lopes, Poliana Maia da Silva, Clodoaldo Valverde, and Vikas Mahendra Sharma. "Estudo do Espectro de Absorção do Vermelho de Metila." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020158.

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Methyl red or known as methyl red, also called C.I.Acid Red 2, C.I. 13020, is a Ph indicator dye that turns red in acidic solutions. It is an azo dye and appears as a dark red crystalline powder. Its molecular formula is C15H15N3O2, which has a molar mass of 269,299 g / mol and a melting point of 179-182oC. The objective of this work is to verify the molecular geometry, and the electronic absorption behavior of this compound, mainly how it behaves in the state of water, acetone, ethanol and methanol. The methodology used is the calculation of the absorption spectrum in the visible ultraviolet

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Quattrociocchi, Daniel Garcez Santos, Antonio Rafael de Oliveira, Douglas da Motta Pio, and Vinicius Rangel Campos. "Estudo teórico da formação da isatina e de seus derivados dimetoxilados pelo método Sandmeyer." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020109.

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Isatin has been attracted the researchers attention due the structural versatility and can be used to synthesized other molecules with pharmacological activities. The Sandmeyer method is one of the most common methods for the synthesis of this molecule. Where the reaction with from aniline with chloral hydrate and hydroxyl amine occurs with good yield. When the same reaction is performed with dimethoxylated aniline show low yield or is not observed experimentally. These observations motivate this work and the justification for these facts are given in terms of thermodynamic parameters and by t

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Andrade, Karine N. de, Amanda R. P. Costa, Rodolfo I. Teixeira, et al. "Photophysical characterization of 3-acyl-4-quinolones." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202006.

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4-quinolones derivatives can present fluorescent properties, depending on their substituents and on the chemical environment (e.g., acidic medium), allowing their application as ion sensors. We theoretically evaluated the photophysical properties of previously synthesized 3-acyl-4-quinolones to verify how different substituents (R1=H, NH2 and R2 = OEt, OH, NHPh) affect their absorption profiles and the emission profile of a reference compound, PB3. All DFT and TD-DFT calculations were performed at B3LYP-D3/6-311++G(d,p) level and continuum polarization model for simulated acetonitrile as solve

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Alves, Geomar Souza, Fábio Luiz Paranhos Costa, Antônio Maia de Jesus Chaves Neto, and Gunar Vingre da Silva Mota. "Análise de RMS de 13C usando GIAO, CSGT e IGAIM: Fatores de escalonamentos de Terpenos." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020153.

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Terpenes are natural products that have several biological and pharmacological properties that are directly related to their chemical structures. In the structural determination of organic molecules, Nuclear Magnetic Resonance (NMR) is used on a large scale. The chemical shift (δ) being the most important parameter. The present study aims to develop and test (the elemol molecule will be used for this purpose) δ scaling factors from 13C to terpenes, based on linear regressions. 10 complex sesquiterpene molecules were selected with the unmistakably determined structures (confirmed with X-ray cry

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Kazemiabnavi, Saeed, Prashanta Dutta, and Soumik Banerjee. "Ab Initio Modeling of the Electron Transfer Reaction Rate at the Electrode-Electrolyte Interface in Lithium-Air Batteries." In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-40239.

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Lithium-air batteries are very promising energy storage systems for meeting current demands in electric vehicles. However, the performance of these batteries is highly dependent on the electrochemical stability and physicochemical properties of the electrolyte such as ionic conductivity, vapor pressure, static and optical dielectric constant, and ability to dissolve oxygen and lithium peroxide. Room temperature ionic liquids, which have high electrical conductivity, wide electrochemical stability window and also low vapor pressure, are considered potential electrolytes for these batteries. Mor

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