An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to 1,2,4-triazole derivatives.
- PubMed - NCBI
The NCBI web site requires JavaScript to function.
FormatSummarySummary (text)AbstractAbstract (text)MEDLINEXMLPMID ListChoose DestinationFileClipboardCollectionsE-mailOrderMy BibliographyCitation managerFormatSummary (text)Abstract (text)MEDLINEXMLPMID ListCSVCreate File1 selected item: FormatSummarySummary (text)AbstractAbstract (text)MEDLINEXMLPMID ListMeSH and Other DataE-mailSubjectAdditional textE-mailAdd to ClipboardAdd to CollectionsOrder articlesAdd to My BibliographyGenerate a file for use with external citation management software.Create File
):1470-5. doi: 10.1016/j.saa.. Epub
2010 Feb 6.An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to 1,2,4-triazole derivatives.1, , .1Faculty of Chemistry, Maria Curie-Sk?odowska University, pl. M. Curie-Sk?odowskiej 3, 20-031 Lublin, Poland. pibcio@vsop404.umcs.lublin.plAbstractScaling of harmonic frequencies of a molecule is one of the methods of improving the agreement between the calculated from a quadratic force field and experimental vibrational spectrum. An application of the recently proposed effective scaling frequency factor (ESFF) method to the complicated 1,2,4-triazole derivatives is presented. The calculations are based on the DFT/B3LYP/6-311G** quadratic force fields. It is shown that the ESFF method is capable of providing the high-quality spectra with regard to the scaled frequencies, comparable to these obtained with the well-established scaled quantum mechanical (SQM) force field method. Using the recommended scaling factors for the 11-parameter calculations, the RMS value obtained for a set of 293 vibrational modes of four compounds is only 8.7 and 8.5cm(-1), for SQM and ESFF, respectively, provided the hydrogen bonded C=O bond was excluded from the general non-hydrogen XX stretch group, and the scaling factor attributed to this bond was optimized. The new, 9-parameter set of scaling factors provides SQM- and ESFF-scaled frequencies that are of comparable quality to those of the 11-parameter calculations. In addition, it provides (on average) more reliable band splittings in the middle region of the spectrum, and the order of the scaled frequencies corresponds to that of the experimental bands. The straightforward application of the ESFF method to estimate the value of the scaled frequency is also presented.Copyright
2010 Elsevier B.V. All rights reserved.PMID:
[PubMed - indexed for MEDLINE]
MeSH TermsSubstancesFull Text SourcesOther Literature SourcesMolecular Biology Databases
Supplemental Content
External link. Please review our .OALib Journal期刊
费用：600人民币/ 99美元
查看量下载量
Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory
“Karanjin” (3-methoxy furano-2,3,7,8-flavone) is an anti-HIV drug, and it is particularly effective in the treatment of gastric problems. The method of isolation of “Karanjin” followed the Principles of Green Chemistry (eco-friendly and effortless method). The optimized geometry of the “Karanjin” molecule has been determined by the method of density functional theory (DFT). Using this optimized structure, we have calculated the infrared wavenumbers and compared them with the experimental data. The calculated wavenumbers are in an excellent agreement with the experimental values. On the basis of fully optimized ground-state structure, TDDFT//B3LYP/LANL2DZ calculations have been used to determine the low-lying excited states of Karanjin. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of “Karanjin.” A complete assignment is provided for the observed FTIR spectra. This is the first report of the isolation, molecular and electronic structure using vibrational spectroscopic investigation, density functional theory, and anti-HIV-1 activity of “Karanjin.” 1. Introduction Pongamia pinnata is a medium sized glabrous tree, found throughout Indian forests [1]. Different parts of this plant have been used as a source of traditional medicine. P. pinnata seeds contain oil which is mainly used in tanning industry for dressing of leather and to some extent it is used in soap industry. Oil is employed in scabies, herpes, and leucoderma, and sometimes as stomachic and cholagogue in dyspepsia and sluggish liver [2]. “Karanjin” is an active principle responsible for the curative effects of the oil in skin disease [1]. Seed extract inhibits growth of herpes simplex virus and also possesses hypoglycemic, antioxidative, antiulcerogenic, anti-inflammatory, and analgesic properties [3]. During the course of exploration of new compounds from P. pinnata seed oil, several workers [4–6] have identified some new compounds of its seed oil apart from “Karanjin.” “Karanjin” possess pesticidal [7], insecticidal [8], and anti-inflammatory activity [9]. Considering the role of “Karanjin” in different areas, in the present communication, we have carried out isolation and identification of “Karanjin” by ecofriendly method and tested for its anti-HIV activity. The molecular structure of the well-known natural product “Karanjin” has been studied using the density functional theory. The equilibrium geometry, harmonic vibrational frequencies, and HOMO-LUMO gap have been calculated by the density functional B3LYP method
References
[]&&The Wealth of India—A Dictionary of Indian Raw Materials, vol. 8, Council of Scientific and Industrial Research, New Delhi, India, 2005.
[]&&K. R. Kirtikar and B. D. Basu, Indian Medicinal Plants, vol. 1, 2nd edition, 1981.
[]&&S. A. Dahanukar, R. A. Kulkarni, and N. N. Rege, “Pharmacology of medicinal plants and natural products,” Indian Journal of Pharmacology, vol. 32, no. 4, pp. S81–S118, 2000.
[]&&G. P. Garg, “A new component from leaves of Pongamia glabra,” Planta Medica, vol. 39, no. 1, pp. 73–74, 1979.
[]&&S. B. Malik, T. R. Seshadri, and P. Sharma, “Minort components of the leaves of pongamia glabra,” Indian Journal of Chemistry, vol. 14, pp. 229–230, 1976.
[]&&P. Sharma, T. R. Seshadri, and S. K. Mukerjee, “Some synthesis and natural analogues of globrachromene,” Indian Journal of Chemistry, vol. 11, pp. 98/5–98/6, 1973.
[]&&S. Rangaswamy and T. R. Seshadri, “Extraction and recovery of karanjin: a value addition to karanja (Pongamia pinnata) seed oil,” Indian Journal of Pharmacology, vol. 3, p. 3, 1941.
[]&&B. S. Parmar and K. C. Gulati, “Synergists for pyrethrins (II)-karanjin,” Indian Journal of Entomology, vol. 31, pp. 239–243, 1969.
[]&&W. E. Sapna, T. C. Sindhu Kanya, A. M. Mamatha, et al., “Karanjin, a flavonoid inhibits lipoxygenases,” in Proceedings of National Academy of Science India, CFTRI, Mysore, India, 2007.
[]&&P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Physical Review, vol. 136, no. 3B, pp. B864–B871, 1964.
[]&&A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” The Journal of Chemical Physics, vol. 98, no. 7, pp. , 1993.
[]&&C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Physical Review B, vol. 37, no. 2, pp. 785–789, 1988.
[]&&M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 09, Gaussian, Pittsburgh, Pa, USA, 2009.
[]&&P. L. Fast, J. Corchado, M. L. Sanches, and D. G. Truhlar, “Optimized parameters for scaling correlation energy,” The Journal of Physical Chemistry A, vol. 103, pp. , 1999.
[]&&A. Frisch, A. B. Nelson, and A. J. Holder, “Gauss View,” Pittsburgh, Pa, USA, 2005.
[]&&V. Vismaya, S. M. Belagihally, S. Rajashekhar, V. B. Jayaram, S. M. Dharmesh, and S. K. C. Thirumakudalu, “Gastroprotective properties of karanjin from Karanja (Pongamia pinnata) Role as antioxidant and H+, K+-ATPase inhibitor,” Evidence-based Complementary and Alternative Medicine, vol. 2011, Article ID
pages, 2011.
[]&&S. Sharma, M. Verma, R. Prasad, and D. Yadav, “Efficacy of non-edible oil seedcakes against termite (Odontotermes obesus),” Journal of Scientific and Industrial Research, vol. 70, no. 12, pp. , 2011.
[]&&R. Ranga Rao, A. K. Tiwari, P. Prabhakar Reddy et al., “New furanoflavanoids, intestinal α-glucosidase inhibitory and free-radical (DPPH) scavenging, activity from antihyperglycemic root extract of Derris indica (Lam.),” Bioorganic and Medicinal Chemistry, vol. 17, no. 14, pp. , 2009.
[]&&V. Vismaya, W. Sapna Eipeson, J. R. Manjunatha, P. Srinivas, and T. C. Sindhu Kanya, “Extraction and recovery of karanjin: a value addition to karanja (Pongamia pinnata) seed oil,” Industrial Crops and Products, vol. 32, no. 2, pp. 118–122, 2010.
[]&&J.-H. Wang, S.-C. Tam, H. Huang, D.-Y. Ouyang, Y.-Y. Wang, and Y.-T. Zheng, “Site-directed PEGylation of trichosanthin retained its anti-HIV activity with reduced potency in vitro,” Biochemical and Biophysical Research Communications, vol. 317, no. 4, pp. 965–971, 2004.
[]&&D. Sajan, H. J. Ravindra, N. Misra, and I. H. Joe, “Intramolecular charge transfer and hydrogen bonding interactions of nonlinear optical material N-benzoyl glycine: vibrational spectral study,” Vibrational Spectroscopy, vol. 54, no. 1, pp. 72–80, 2010.
[]&&V. Mukherjee, N. P. Singh, and R. A. Yadav, “FTIR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of some trifluorobenzoic acid dimers,” Vibrational Spectroscopy, vol. 52, no. 2, pp. 163–172, 2010.
[]&&M. Hariharan and S. S. Rajan, “Crystal structure communications,” Acta Crystallographica C, vol. 46, pp. 437–439, 1990.
[]&&M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez et al., “FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil,” Chemical Physics, vol. 340, no. 1-3, pp. 17–31, 2007.
[]&&J. S. Singh, “FTIR and Raman spectra and fundamental frequencies of biomolecule: 5-Methyluracil (thymine),” Journal of Molecular Structure, vol. 876, no. 1–3, pp. 127–133, 2008.
[]&&C. P. Beetz Jr. and G. Ascarelli, “The low frequency vibrations of pyrimidine and purine bases,” Spectrochimica Acta A: Molecular Spectroscopy, vol. 36, no. 3, pp. 299–313, 1980.
[]&&J. Bandekar and G. Zundel, “The role of CO transition dipole-dipole coupling interaction in uracil,” Spectrochimica Acta A: Molecular Spectroscopy, vol. 39, no. 4, pp. 337–341, 1983.
[]&&K.-C. Chou, “Biological functions of low-frequency vibrations (phonons). III. Helical structures and microenvironment,” Biophysical Journal, vol. 45, no. 5, pp. 881–889, 1984.
[]&&H. Frohlich, Biological Coherence and Response to External Stimuli, Springer, Berlin, Germany, 1988.
[]&&D. F. V. Lewis, C. Loannides, and D. V. Parkee, “Interaction of a series of nitriles with the alcohol-inducible isoform of P450: computer analysis of structure-activity relationships,” Xenobiotica, vol. 24, pp. 401–408, 1984.
[]&&Z. Zhou and R. G. Parr, “Activation hardness: new index for describing the orientation of electrophilic aromatic substitution,” Journal of the American Chemical Society, vol. 112, no. 15, pp. , 1990.
[]&&I. Fleming, Frontier Orbitals and Organic Chemical Reactions, John Wiley & Sons, New York, NY, USA, 1976.
[]&&M. Bohl, K. Ponsold, and G. Reck, “Quantitative structure-activity relationships of cardiotonic steroids using empirical molecular electrostatic potentials and semiempirical molecular orbital calculations,” Journal of Steroid Biochemistry, vol. 21, no. 4, pp. 373–379, 1984.
[]&&D. F. Lewis and V. Griffiths, “Molecular electrostatic potential energies and methylation of DNA bases: a molecular orbital-generated quantitative structure-activity relationship,” Xenoviotica, vol. 17, pp. 769–776, 1987.
[]&&A. Kumar and P. C. Mishra, “Structure-activity relationships for some anti-HIV drugs using electric field mapping,” Journal of Molecular Structure, vol. 277, pp. 299–312, 1992.
[]&&R. G. Pearson, “Absolute electronegativity and hardness: applications to organic chemistry,” Journal of Organic Chemistry, vol. 54, no. 6, pp. , 1989.
[]&&R. G. Parr, L. V. Szentpály, and S. Liu, “Electrophilicity Index,” Journal of the American Chemical Society, vol. 121, pp. , 1999.
[]&&P. K. Chattaraj and S. Giri, “Stability, reactivity, and aromaticity of compounds of a multivalent superatom,” Journal of Physical Chemistry A, vol. 111, no. 43, pp. 1, 2007.
[]&&J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj, “Electrophilicity-based charge transfer descriptor,” Journal of Physical Chemistry A, vol. 111, no. 7, pp. , 2007.
[]&&P. W. Ayers and R. G. Parr, “Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited,” Journal of the American Chemical Society, vol. 122, no. 9, pp. , 2000.
[]&&D. A. Kleinman, “Nonlinear dielectric polarization in optical media,” Physical Review B, vol. 126, no. 6, pp. , 1962.
[]&&J. Pipek and P. G. Mezey, “A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions,” The Journal of Chemical Physics, vol. 90, no. 9, pp. , 1989.
Please enable JavaScript to view the
&&&OALib Suggest
Live SupportAsk us anything总键能,total bond energy,音标,读音,翻译,英文例句,英语词典
说明：双击或选中下面任意单词，将显示该词的音标、读音、翻译等；选中中文或多个词，将显示翻译。
您的位置： ->
1)&&total bond energy
Studies on the relationship between structural parameter P and total bond energy of AB_
结构参数P与AB_n型无机物总键能的关系
2)&&total π-bond energy
3)&&master key
总电键万能钥匙
4)&&hydrogen-bonding energy
5)&&Bond-Energy-Bond-Order
A modified Bond-Energy-Bond-Order(BEBO) method for estimating chemical kinetics data is presented.
本文对键能键级（即ＢＥＢＯ）法进行了改进，使其估算结果更加准确，通过对近百个氢取代反应活化能的估算，标准偏差由原来的６。
6)&&bond energy
Hybrid orbital bonding power and bond energy;
杂化轨道的成键能力与键能
CNDO/2 study on bond energy and stability
of cis and transisomers in di
二取代乙烯顺反异构体键能和稳定性的CNDO/2研究
At same time, using BLYP/6-31G * method, the harmonic frequency of styrene and its isotopemers, the bond energy of C—D bond (with ZPE correction), the intensity of IR spectrum are studied, and the modes of harmonic vibrational frequencies are simply discussed.
主要用BLYP 6— 31 方法研究了氘、氚代聚苯乙烯单体 (DPS ,PST)的正则振动频率、红外光谱强度、C—D键键能 ,并对正则振动模式进行了简单分析 ,同时研究了DPS ,PST单体中温度、压强与熵的关系 。
补充资料：共价键键能
分子式：分子量：CAS号：性质：在标准状况下，双原子分子的解离能就是它的键能。它反映了该键的强度。对于多原子分子，由于断开一个键分成两部分时，每一部分都可能有键或电子的重排，因而键的解离能并不等于键能。一个分子中全部化学键键能的总和等于该分子分解为组成它的全部原子时所需要的能量。据此，可由解离能实验值归纳得到共价键键能平均值。例如，CH4分解为1个C和4个H所需能量为1665千焦/摩，由此得C—H键的键能EC-H=1/4×千焦/摩。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。摘要在液相环境下, 根据量子化学密度泛函(DFT)的B3LYP泛函在6-31..
扫扫二维码，随身浏览文档
手机或平板扫扫即可继续访问
基于密度泛函叶绿素A分子活性的量子化学计算
举报该文档为侵权文档。
举报该文档含有违规或不良信息。
反馈该文档无法正常浏览。
举报该文档为重复文档。
推荐理由：
将文档分享至：
分享完整地址
文档地址：
粘贴到BBS或博客
flash地址：
支持嵌入FLASH地址的网站使用
html代码：
&embed src='/DocinViewer-4.swf' width='100%' height='600' type=application/x-shockwave-flash ALLOWFULLSCREEN='true' ALLOWSCRIPTACCESS='always'&&/embed&
450px*300px480px*400px650px*490px
支持嵌入HTML代码的网站使用
您的内容已经提交成功
您所提交的内容需要审核后才能发布，请您等待！
3秒自动关闭窗口