In this thesis,the AM1,MNDO,MINDO/3(mainly AM1)and INDO/S-CI semiempirical MO methods were used toinvestigate the excited-state intramolecular protontransfer reactions of salicylic acid derivatives—salicylic acid,methyl salicylate,salicylaldehyde,o-hydroxyaceto-phenone,salicylamide and 3-hydroxy-picolinamide (6 conformers and 2-3 anion species);2-(2'-hydroxy-5' methylphenyl) benzotriazole(4 conformers),2-(2' hydroxyphenyl) benzimidazole (3 conformers and 3anion species),Bis-2,5-(2-benzoxazolyl)hydroquinone(3 conformers),2-(2'-hydroxyphenyl)benzothiazole(2conformers) and 7-azaindole dimer (2 conformers).Theinvestigations were described as follows.Geometry optimization,relative stability andhydrogen bonding energy First,for sylicylic acid derivative molecules,the AM1,MNDO and MINDO/3 methods were used toinvestigate ground-state geometry optimization,energies,relative stabilities and hydrogen-bondingenergies on the five kinds of the molecules(designing 6 conformers and 2-3 anion species).Comparing with experimental data,the optimizedgeometry,the order of stability,the hydrogen-bonding energies and the distances between O-O in O-H..O hydrogen bonds by AM1 method were in agreementwith the experimental data,however,the C-C bondlengths optimized by MNDO and MINDO/3 were longer,C-O and O-H bond lengths were shorter;for C-N bondlengths,the results opitimized by MNDO method werethe same as those by AM1 method,nevertheless the C-Nbond lengths given by MINDO/3 method were muchshorter.For some sylicylic acid derivatives(e.g.methyl salicylate,salicylamide),the order ofstabilities on the conformers given by MNDO andMINDO/3 methods were not in agreement with theexisting conformers deduced by experimental methods,and the hydrogen bonding energies calculated by MNDO.and MINDO/3 methods were smaller.Second,the studyon the other systems found that the optimizedgeometry of the proton-transfered product with INDOmethod could not be obtained,only could theoptimized geometry of reactant be obtained,and thecalculated hydrogen bonding energies were greater.Many results of calculation indicated that the studyon the excited-state intramolecular proton transferreaction system using AM1 method was suitable andreliable.

本論文用AM1、MNDO、MINDO/3（主要是AM1）和INDO/S-CI半經(jīng)驗(yàn)分子軌道方法對(duì)水楊酸衍生物系列——水楊酸、水楊酸甲酯欧美粗暴性交、水楊醛、O-羥基乙酰苯酮www18禁、水楊酰胺和3-羥基吡啶酰胺（6種異構(gòu)體和2-3種陰離子）成年女人vr免费视频播放；2-（2'-羥基-5'-甲基苯基）苯并三〓唑（4種異構(gòu)體）；2-（2'-羥基苯基）苯并咪唑（3種異構(gòu)體和3種陰離子）日韩一区二区免费精品观看；2少妇野战一级A片，5-二間氮雜氧茚氫醌（3種異構(gòu)體）高清日韩精品更新视频；2-（2'-羥基苯基）間〓雜硫茚（2種異構(gòu)體）和7-〓吲哚二體（2種異構(gòu)體）的激發(fā)態(tài)分子內(nèi)質(zhì)子轉(zhuǎn)移反應(yīng)在以下幾個(gè)方面進(jìn)行了較系統(tǒng)的理論研究：幾何構(gòu)型優(yōu)化和相對(duì)穩(wěn)定性及氫鍵能首先以水楊酸衍生物系列分子為例欧美最新精品视频在线，用AM1、MNDO和MINDO/3方法考察了5種分子（每種分子設(shè)計(jì)6種異構(gòu)體和2-3種陰離子）的基態(tài)幾何構(gòu)型優(yōu)化最近的日韩2019中文字幕在线，能量毛片最新网址、相對(duì)穩(wěn)定性和氫鍵能計(jì)算，通過和實(shí)驗(yàn)數(shù)據(jù)進(jìn)行比較淫荡的视频，AM1方法給出的優(yōu)化幾何構(gòu)型欧美牲交A欧美牲交aⅴ一、穩(wěn)定性次序、氫鍵能和O—H日韩福利免费网站视频。拍自拍亚洲手机黄色视频在线观看。。O氫鍵的0—0距離與實(shí)驗(yàn)數(shù)據(jù)吻合最好国产精华Av在线导航网站，MNDO和MINDO/3方法優(yōu)化的C-C鍵長(zhǎng)偏長(zhǎng)欧美第一页激情视频，C-O鍵和O-H鍵長(zhǎng)偏短；對(duì)于C-N鍵長(zhǎng)www.最新黄色视频.com，MNDO和AM1優(yōu)化結(jié)果差別不大在线亚洲中文一区，而MINDO/3給出了過短的C-N鍵長(zhǎng)，MNDO和MINDO/3方法給出的有些水楊酸衍生物分子（如水楊酸甲酯和水楊酰胺）異構(gòu)體的穩(wěn)定性次序和實(shí)驗(yàn)上推測(cè)的可存在異構(gòu)體結(jié)果不一致欧美黄色精品，MNDO和MINDO/3方法給出的氫鍵能偏低亚洲日韩午夜，對(duì)其他體系的研究發(fā)現(xiàn)INDO方法常常不能得到質(zhì)子轉(zhuǎn)移產(chǎn)物的優(yōu)化幾何構(gòu)型，只能得到反應(yīng)物的優(yōu)化構(gòu)型久久久久久精品人妻网，并且估算的氫鍵能偏高精品国产福利在线色图，大量的計(jì)算結(jié)果表明AM1方法對(duì)本論文研究的激發(fā)態(tài)分子內(nèi)質(zhì)子轉(zhuǎn)移反應(yīng)體系是適宜和可靠的激情美女成人网站大全免费视频。

A new complex, [(C6H6N2O)2Co(H2O)2] Br2 was prepared from picolinamide, Co(NO3)2 and benzyl bromide, and characterized by X-ray diffraction.

用皮考林酰胺、六水合硝酸鈷和芐基溴反應(yīng)制得一種新配合物[(C6H6N2O)2Co(H2O)2]Br2中文字幕网站免费看A片在线，通過紅外光譜黄色av录像、元素分析及X射線晶體衍射對(duì)化合物進(jìn)行了表征。

picoline：甲基吡啶 皮考啉

picolinamide 吡啶酰胺 | picoline 甲基吡啶 皮考啉 | picolinicacid 甲基吡啶酸