Relevant bibliographies by topics / GIAO-NMR

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'GIAO-NMR'

Author: Grafiati
Published: 4 June 2021
Last updated: 6 February 2022

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Journal articles on the topic "GIAO-NMR"

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RAMALHO, TEODORICO C., ELAINE F. F. DA CUNHA, FERNANDO C. PEIXOTO, and JOSÉ DANIEL FIGUEROA-VILLAR. "COMPUTATIONAL NMR INVESTIGATION OF RADIOSENSITIZER IN SOLUTION." Journal of Theoretical and Computational Chemistry 07, no. 01 (2008): 37–52. http://dx.doi.org/10.1142/s0219633608003575.

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15 N and 13 C NMR chemical shifts for four radiosensitizers have been calculated and compared with experimental data. The thermal and solvent effects on NMR spectra were simulated with the polarizable continuum model and an alternative molecular dynamics/quantum mechanics methodology. Magnetic shielding tensors were evaluated at the GIAO-B3LYP and GIAO-OPBE level using II' and 6-311+(2D,P) basis sets, showing that it is essential to incorporate the dynamics and solvent effects on NMR calculations in condensed phases.
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MacGregor, Callum I., Bing Yuan Han, Jonathan M. Goodman, and Ian Paterson. "Toward the stereochemical assignment and synthesis of hemicalide: DP4f GIAO-NMR analysis and synthesis of a reassigned C16–C28 subunit." Chemical Communications 52, no. 25 (2016): 4632–35. http://dx.doi.org/10.1039/c6cc01074a.

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Ji, Xiaozhou, Nina C. Gonnella, and Dongyue Xin. "Deconvolution of fast exchange equilibrium states in NMR spectroscopy using virtual reference standards and probability theory." Organic & Biomolecular Chemistry 18, no. 35 (2020): 6927–34. http://dx.doi.org/10.1039/d0ob01459a.

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Ananikov, Valentine. "Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations." Open Chemistry 2, no. 1 (2004): 196–213. http://dx.doi.org/10.2478/bf02476190.

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AbstractA convenient methodology was developed for a very accurate calculation of 13C NMR chemical shifts of the title compounds. GIAO calculations with density functional methods (B3LYP, B3PW91, PBE1PBE) and 6-311+G(2d,p) basis set predict experimental chemical shifts of 3-ethynylcyclopropene (1), 1-ethynylcyclopropane (2) and 1,1-diethynylcyclopropane (3) with high accuracy of 1–2 ppm. The present article describes in detail the effect of geometry choice, density functional method, basis set and effect of solvent on the accuracy of GIAO calculations of 13C NMR chemical shifts. In addition, t
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Chianese, Giuseppina, Bin-Bin Gu, Fan Yang, et al. "Spiroplakortone, an unprecedented spiroketal lactone from the Chinese sponge Plakortis simplex." RSC Advances 5, no. 78 (2015): 63372–76. http://dx.doi.org/10.1039/c5ra09840h.

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Loghmani-Khouzani, Hossein, Teresa Rauckyte, Borys Ośmiałowski, Ryszard Gawinecki, and Erkki Kolehmainen. "GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles." Phosphorus, Sulfur, and Silicon and the Related Elements 182, no. 9 (2007): 2217–25. http://dx.doi.org/10.1080/10426500701407755.

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Meléndez-Rodríguez, Myriam, Willy Rendón, Galia Chávez, Gerardo Martínez-Guajardo, and Pedro Joseph-Nathan. "1H and13C NMR assignments of dihydropipataline, the main of four long-chain 1-(3,4-methylenedioxyphenyl)-alkanes fromPiper darienenceD.C." Spectroscopy 14, no. 4 (2000): 195–201. http://dx.doi.org/10.1155/2000/784518.

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Four 1-(3,4-methylenedioxyphenyl)-alkanes having linear ten, eleven, twelve and fourteen carbon atom chains, found in the roots ofPiper darienenceD.C., were separated by HPLC and their structures determined by mass spectrometry and NMR spectroscopy. Conventional 1D NMR methods were used for1H chemical shifts assignment of the main compound dihydropipataline (3) [1-(3,4-methylenedioxyphenyl)‒dodecane]. The13C NMR assignment was carried out using conventional considerations and 2D NMR techniques (HETCOR and FLOCK) in combination with spectral13C NMR simulation andab initioDFT-GIAO NMR calculatio
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Alkorta, Ibon, José Elguero, María Ángeles García, et al. "A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylato}sodium dihydrate." Acta Crystallographica Section C Crystal Structure Communications 69, no. 9 (2013): 972–76. http://dx.doi.org/10.1107/s0108270113018969.

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A low-resolution X-ray molecular structure of the title hydrated salt, [Na(C19H21N6O6)]·2H2O, displays scorpionate character and resolves apparent ambiguities between solution and solid-state NMR spectroscopies. The13C NMR CPMAS spectrum is consistent with this structure showing some splittings, which have been rationalized using GIAO/B3LYP/6-311++G(d,p) theoretical calculations.
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García-Granados, Andrés, José Dueñas, Juan N. Moliz, et al. "Semi-Synthesis of Triterpene A-ring Derivatives from Oleanolic and Maslinic Acids. Theoretical and experimental 13C chemical shifts." Journal of Chemical Research 2000, no. 2 (2000): 56–57. http://dx.doi.org/10.3184/030823400103166535.

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Oleanolic and maslinic acids were isolated from solid waste from olive oil and several derivatives were semi-synthesised using typical reaction procedures. Experimental and theoretical (GIAO, B3LYP/6-31G*//MM+) 13C NMR chemical shifts for 21 compounds are given.
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Żołek, Teresa, Katarzyna Paradowska, and Iwona Wawer. "13C CP MAS NMR and GIAO-CHF calculations of coumarins." Solid State Nuclear Magnetic Resonance 23, no. 1-2 (2003): 77–87. http://dx.doi.org/10.1016/s0926-2040(02)00018-8.

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Dissertations / Theses on the topic "GIAO-NMR"

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Smith, Steven George. "Application of GIAO NMR shift calculation to stereostructure determination in organic chemistry." Thesis, University of Cambridge, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.609408.

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Rocha, Rênica Alves de Morais. "Desenvolvimento de um protocolo de cálculo de deslocamento químico de RMN de 13 C com baixo custo computacional aplicado a moléculas orgânicas." Universidade Federal de Goiás, 2017. http://repositorio.bc.ufg.br/tede/handle/tede/8062.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2017-12-21T12:24:14Z No. of bitstreams: 2 Dissertação - Rênica Alves de Morais Rocha - 2017.pdf: 2260972 bytes, checksum: a83ed3f29bbd36d22772760b5f5354b2 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2017-12-21T12:24:55Z (GMT) No. of bitstreams: 2 Dissertação - Rênica Alves de Morais Rocha - 2017.pdf: 2260972 bytes, checksum: a83ed3f29bbd36d22772760b5f5354b2 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD
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Zuschneid, Thomas Ludwig [Verfasser]. "Methoden-, Basissatz- und Geometrieabhängigkeit GIAO-berechneter NMR-chemischer Verschiebungen kleiner Kohlenwasserstoffmoleküle / vorgelegt von Thomas Ludwig Zuschneid." 2007. http://d-nb.info/983728178/34.

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Book chapters on the topic "GIAO-NMR"

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Bagley, Arlie C., Ibrahim AbuNada, Jun Yin, and Thomas C. DeVore. "Investigations of NMR Chemical Shifts Using DFT-B3LYP-GIAO Calculations." In ACS Symposium Series. American Chemical Society, 2016. http://dx.doi.org/10.1021/bk-2016-1225.ch005.

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Olah, George A., Golam Rasul, Ludger Heiliger, and G. K. Surya Prakash. "Preparation, NMR Spectroscopic, and ab Initio/DFT/ GIAO-MP2 Studies of Halomethyl Cations." In World Scientific Series in 20th Century Chemistry. World Scientific Publishing Company, 2003. http://dx.doi.org/10.1142/9789812791405_0077.

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"NMR 1H AND 13C Spectra of the 1,1,3-Trimethyl-3-(4-Methyl-Phenyl) Butyl Hydroperoxide in Chloroform: Experimental versus GIAO Calculated Data." In Analytical Chemistry from Laboratory to Process Line. Apple Academic Press, 2016. http://dx.doi.org/10.1201/b19596-31.

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Turovskij, N. A., E. V. Raksha, Y. U. V. Berestneva, and G. E. Zaikov. "NMR 1H and 13C Spectra of the 1,1,3-Trimethyl-3-(4-Methyl-Phenyl)Butyl Hydroperoxide in Chloroform: Experimental Versus Giao Calculated Data." In Analytical Chemistry from Laboratory to Process Line. Apple Academic Press, 2018. http://dx.doi.org/10.1201/9780429454356-21.

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Conference papers on the topic "GIAO-NMR"

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Gomes, Matheus G. R., Hélio F. dos Santos, and Diego F. S. Paschoal. "Predicting Co-59 NMR Chemical Shit using the NMR-DKH Basis Sets." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020179.

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The cobalt-59 nucleus is an NMR active nucleus with the nuclear spin I = 7/2 and has a natural abundance of 100 %. It is an important nucleus because it has ease of detectable NMR signals both liquid and solid-state. The Co-59 NMR chemical shift range is one of the largest known in NMR spectroscopy, spanning some 18,000 ppm or more. However, Co-59 NMR is an extremely sensitive technique to external factors such as pressure, temperature, and others. Therefore, predicting Co-59 NMR chemical shift might be useful to assist experimentalists in the structural characterization. In the present study,
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Resende*, Gabriela da C., and Elson S. de Alvarenga. "Cycloadducts Synthesis and Relative Stereochemistry Determined by NMR and DFT-GIAO calculations." In 15th Brazilian Meeting on Organic Synthesis. Editora Edgard Blücher, 2013. http://dx.doi.org/10.5151/chempro-15bmos-bmos2013_20139711943.

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Khodov, I. A., K. V. Belov, S. V. Efimov, and L. A. E. Batista de Carvalho. "Determination of preferred conformations of mefenamic acid in DMSO by NMR spectroscopy and GIAO calculation." In PROCEEDINGS OF THE 3RD INTERNATIONAL CONFERENCE ON AUTOMOTIVE INNOVATION GREEN ENERGY VEHICLE: AIGEV 2018. Author(s), 2019. http://dx.doi.org/10.1063/1.5087339.

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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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Sarotti, Ariel M. "COMPUTATIONALLY INEXPENSIVE GIAO 13C NMR CALCULATIONS COUPLED WITH ARTIFICIAL NEURAL NETWORK PATTERN RECOGNITION AS A NEW STRATEGY TO AVOID CHASING MOLECULES THAT WERE NEVER THERE." In 15th Brazilian Meeting on Organic Synthesis. Editora Edgard Blücher, 2013. http://dx.doi.org/10.5151/chempro-15bmos-young3.

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