Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry: October 12-13, 1987 by Camillo TosiProceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry: October 12-13, 1987 by Camillo Tosi

Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry: October…

byCamillo Tosi

Paperback | February 12, 2012

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Cycloadditions are a very important class of reactions, which can be 1 used to obtain compounds of various ring sizes • Although these ,2 react? been largf: nvnntigated expnnivnntntit consi:fn ee f, :<_oversy20_still20_fgeir20_mechanism2c_20_a20_reaction20_gene27_27_20_ves20_the20_formaci20_new20_28_j20_bonds20_between20_the20_reactants20_at20_the20_expense20_of20_n20_bonds.20_for20_such20_processes20_it20_is20_possible20_to20_postulate20_three20_different20_mechanisms3a_20_i29_20_a20_synchron.ous20_concerted20_approach20_involving20_a20_cyclic20_transition20_state20_28_ts29_20_new20_bonds20_formed20_extent3a_20_ii29_a20_neynchronous20_co3a_2c_3a_27_27_3a_22_20_m3a_22_chanism20_in20_whict20_fwo20_disticc20_to20_changes20_in20_e3a_f2c_me20_occurring20_the20_reactants20_and20_the20_single20_ts20_and20_the20_others20_mainly20_between20_the20_ts20_and20_products.20_iii29_20_a20_two-step20_process2c_20_which20_occurs20_in20_two20_kinetically20_distinct20_steps20_via20_a20_ghnntical20_intermedintn20_renect21_20_gene20_computed20_the20_petential20_enerse20_or20_the20_ies20_of20_prototype20_tion20_reaction3a_f20_4a20_i29_20_the20_5b_22b_25d_20_cycloadditions20_h2c3d_ch220_2b_20_h20_c3d_ch20_2c_20_h20_c3d_o20_2b_20_h20_c3d_o2c_27_27_3a_b20_220_220_220_220_h220_3d_20_220_2b_20_o3d_o3a_4c20_c20_ch20_ii29_20_the20_12c_320_dipolar20_cycloaddition20_hcno20_2b_20_hc3d_ch2c_20_hcno20_2b_20_h2c3d_ch22c_20_h2cnho20_4d20_2b_20_h2c3d_chd27_27_20_4e20_iii29_20_cgdoaddition20_h20_c3d_ch20_e280a2_20_220_220_have20_been20_potential20_enenpd20_th20_28_sto-3g29_520_ab-ini20_techniques20_f3a_ntcnged20_28_4-31g29_620_basis20_sets.20_all20_critical20_points20_have20_been20_fully20_optimized20_720_using20_mc-scf20_gradient20_techniques20_and20_characterized20_by20_diagonalizing20_3520_the20_related20_hessian20_matrices20_computed20_using20_finite20_differences. still="" fgeir="" _mechanism2c_="" a="" reaction="" _gene27_27_="" ves="" the="" formaci="" new="" _28_j="" bonds="" between="" reactants="" at="" expense="" of="" n="" bonds.="" for="" such="" processes="" it="" is="" possible="" to="" postulate="" three="" different="" _mechanisms3a_="" _i29_="" synchron.ous="" concerted="" approach="" involving="" cyclic="" transition="" state="" _28_ts29_="" formed="" _extent3a_="" _ii29_a="" neynchronous="" _co3a_2c_3a_27_27_3a_22_="" _m3a_22_chanism="" in="" whict="" fwo="" disticc="" changes="" _e3a_f2c_me="" occurring="" and="" single="" ts="" others="" mainly="" products.="" _iii29_="" two-step="" _process2c_="" which="" occurs="" two="" kinetically="" distinct="" steps="" via="" ghnntical="" intermedintn="" _renect21_="" gene="" computed="" petential="" enerse="" or="" ies="" prototype="" tion="" _reaction3a_f="" 4a="" _5b_22b_25d_="" cycloadditions="" h2c="CHd%27%27" _2b_="" h="" c="CH" _2c_="" 2="" h2="2" o="O%3a4c" ch="" _ii29_="" _12c_3="" dipolar="" cycloaddition="" hcno="" hc="CH%2c" h2cnho="" 4d="" 4e="" cgdoaddition="" _e280a2_="" have="" been="" potential="" enenpd="" th="" _28_sto-3g29_5="" ab-ini="" techniques="" _f3a_ntcnged="" _28_4-31g29_6="" basis="" sets.="" all="" critical="" points="" fully="" optimized="" 7="" using="" mc-scf="" gradient="" characterized="" by="" diagonalizing="" 35="" related="" hessian="" matrices="" finite="">
Title:Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry: October…Format:PaperbackDimensions:266 pagesPublished:February 12, 2012Publisher:Springer-Verlag/Sci-Tech/TradeLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:9401076731

ISBN - 13:9789401076739

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Table of Contents

Preface.- Welcome Address.- The Why's of this Workshop.- Development of Potential Energy Functions for Use in Conformational Analysis.- Theoretical Studies of the Energetics and Dynamics of the Aqueous and Ionic Environment about Proteins: Crystals of Streptomycess Griseus Protease A.- Bond Lengths in Transition Structures and Intermediates of Cycloaddition Reactions.- Some Aspects of Computational Polymer Quantum Chemistry.- Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters.- WIZARD: Artificial Intelligence and Conformational Analysis.- State of the Art iji Vibrational Dynamics of Large Molecules.- Density Functional Theory and First-Principles Pseudopotentials: Two Important Tools in Solid-State Theory.- Autodeductive Modeling and Optimization in Chemometrics.- Statistical Distribution of Molecular Conformations and its Application in QSAR Research.- Molecular Chain Flexibility and Phase Transitions in Polymers.- General Aspects of Computer-Aided Synthesis Planning.- Detection and Structural Description of the Deepest Minima in a Potential Energy Hypersurface.- Monte Carlo Simulation of the Solvation of a Ribonucleotide.- Round Table Discussion on The Organization of a Molecular Modeling Group in a Chemical Industry.- Author Index.