The Vibrational Spectra of Some Monosubstituted Phenyl Derivatives of Group VI a Elements

The vibrational frequencies for diphenyl selenide, diphenyl telluride, diphenyl diselenide, diphenyl ditelluride, diphenyl disulfide mercury and diphenyl diselenide mercury have been assigned and were consistent with the vibrational assignments for diphenyl ether, diphenyl sulfide and diphenyl disulfide previously reported. The vibrational assignments for diphenyl telluride confirmed the linearity of the Gordy Rule plot for the t-vibration of Group VI A elements.     

Vibrational Spectra and Assignments for 3,4-Dibromothiophene

Abstract

The infrared spectrum of 3,4-dibromothiophene has been studied from 4000 to 200 cm^?1. The Laser Raman spectrum has also been recorded and depolarization values have been measured. An assignment of the 21 fundamental vibrations is proposed based on group frequency correlations, Raman polarization data and comparison with the spectra of parent and some halogeno-substituted molecules.     

三种Schiff碱的Raman振动特性及其归属

本文研究了三种反对称Schiff碱的Raman振动特性,分析了三种Schiff碱的拉曼振动模式,给出了所观察到的Raman振动的归属。     

Vibrational Spectra of Ethylenediamine Salts. I. Tentative Assignments of Infrared and Far Infrared Spectra

Abstract

We wish to report on some hitherto partly unnoticed and unexplained features in the infrared spectra of hydrogen halides of ethylenediamine. We have prepared normal, C-, N-, and perdeuterated ethylenediammonium chlorides and bromides and measured their infrared spectra in the range 4000–10 cm^?1.     

Vibrational Spectra of Some Substituted Benzene Derivatives

Abstract

The infrared spectra of 1,2,3-; 1,2,4- and 1,3,5-trimethylbenzenes have been recorded in the liquid phase in the region 250–4000 cm^?1 on a Perkin Elmer Grating Spectrophotometer model 521. Under the general symmetry considerations, the molecule 1,2,4-belongs to C_2v point group, the 1,2,3-isomer belongs to Cs and the 1,3,5-isomer to D_3h point group. The observed bands have been assigned to different modes of vibrations.     

Vibrational Spectra, DFT Calculations, and Assignments of the syn and the gauche Forms of Vinylphosphine

Infrared spectra (3500-600 cm(-1)) of vinylphosphine and its P-dideuterated derivative in the gas phase were recorded at 1 cm(-1) resolution. Both the infrared absorption bands of the syn and gauche conformers of the vinylphosphine were observed and assigned. The assignment was based on density functional theory calculations performed at the B3LYP/6-311G(d) level. The agreement between calculated and observed frequencies for both CH(2)&dbond;CHPH(2) and CH(2)&dbond;CHPD(2) was fairly good. The integrated intensities of isolated and overlapping vibrational bands were determined experimentally. Copyright 2001 Academic Press.     

Band Assignments in the Infrared Spectra of Some Metal(II) Complexes of Pyrazine

The IR spectra of [Co(pz)₂X₂]_n (pz = pyrazine; X = C1, Br, I), [Cu(pz)X₂]_n (X = C1, Br), [Cu(pz)₂](C10₄)₂ and [Cu(py)₄] (C10₄)₂ (py = pyridine) derived from deuterated pz and py, and their unlabelled analogues are discussed. Assignments of the metal-ligand vibrations are based on the effects of the isotopic substitutions.     

Vibrational Parameters of Some Mixed Tetracoordinate Halogenomercurate(II) Complexes

Abstract

The normal coordinate analysis has been performed for the mercury(II) halogeno complexes HgX₃Y²? (X≠Y=C1, Br, I) using latest Raman spectral data for the first time. The general quadratic valence force field has been used in this study. The results in turn are utilized to investigate the useful vibrational parameters such as compliance constants and mean amplitudes of vibration. The trends among the vibrational parameters are discussed and the bond properties of the mercury(II) and related complexes are examined.     

The Vibrational Spectra of 9-Fluorenone and Some of Its Isotopic Isomers

Abstract

Vibrational spectra of 9-Fluorenone, 9-Fluorenone-¹⁸O and 9-Fluorenone-d₈ have been recorded in the solid state and solutions in the infrared and (4000–100 cm^?1) and in the Raman (4000–50 cm^?1). Differential infrared linear dichroic spectra have also been measured. The assignment of the vibrational bands is performed using the group vibrational concept, isotopic shifts and polarization features of the normal modes.     

Vibrational Spectra of Hydrogen Bonded Complexes Between Acetophenone and Some Phenol Derivatives

The hydrogen bonded complexes between hydroxylic derivatives and carbonyl bases have been extensively studied by infrared spectroscopy but meager Raman spectroscopic results are available for such complexes. This work reports on a study of the Raman intensity of the v_C[dbnd]0 stretching vibration of hydrogen bonded complexes formed between acetophenone and some phenol derivatives. The formation constants of these complexes are calculated from infrared spectroscopy.     

Far-Infrared Laser Assignments for Methylamine

Reported far-infrared laser lines for five different transition systems of CH₃NH₂ optically pumped by a CO₂ laser have been identified spectroscopically through a high-resolution Fourier transform infrared study of the C-N stretching band together with CO₂-laser/microwave-sideband broad-scan and Lamb-dip measurements. From the infrared analysis plus previous far-infrared (FIR) results for the ground vibrational state, quantum numbers have been assigned for seven methylamine FIR laser transitions and their C-N stretching pump absorptions coincident with the CO₂ laser lines. The assignments are confirmed through the use of closed frequency combination loops that also provide improved FIR laser frequencies to spectroscopic accuracy.     

超形变带自旋的比较指定

首次用Bohr-Mottelson公式和Harris公式同时指定A≈190区超形变带的带首自旋值.对大多数超形变带,用以上两种方法指定的自旋是一致的,而对部分超形变带则不一致.不能一致地指定自旋的和自旋指定不符合带首转动惯量系统学的超形变带,用带首转动惯量系统学或两类转动惯量系统学的方法重新指定其自旋.利用指定的自旋,拟合Bohr-Mottelson转动谱公式,研究了参数之间的关系,结果表明从Harris三参数公式导出的关系式更符合实验值.     

Eu超形变带的自旋指定

系统分析了^{142,143,144,147}Eu中的8条超形变带.在对跃迁能量进行光滑化处理,采用ab拟合或改进的ab拟合,确切地指定了其中7条超形变带的自旋值.首次指出了147Eu的1,5两带和2,3两带可能都分别构成旋称伙伴带,且均为K=1/2带,脱耦合常数约为–1.讨论了它们可能的组态结构.     

Assignments of autoionization states of O2

Autoionization states of O₂ leading to the b ⁴Σ_g^-, B ²Σ_g^- and c ⁴Σ_u^- states of O⁺₂ have been well established, while those leading to the a ⁴∏_u and A ²∏_u are not certain. Further, some of the assignments of the autoionization states and the determinations of effective quantum numbers and quantum defects are open to questions. In view of a recent study of isotopic oxygen molecules, the vibrational assignments for the autoionization states leading to the a ⁴∏_u and A ²∏_ucan be unamiguosly assigned. We have systematically examined the known Rydberg series and have suggested new assignments and interpretations for several autoionization states leading to the various states of O₂⁺.     

Evidences of Electronic Effects in the Vibrational Spectra of Some Rhodium(II) Carboxylate Complexes

Abstract

Abstract - A series of dirhodium tetracarboxylate complexes, containing triphenylphosphine as axial ligand was investigated by electronic and Raman spectroscopy, aiming to detect the influence of electronic effects of the carboxylate substituents on the v₁[v_(RhRh)] and v₂[v_(RhO)] Modes. When pairs of complexes with similar molecular weights are compared, as in the case of the cyclopentanecarboxylate and trifluoroacetate complexes, the striking difference in the inductive character of the two species results in substantial shifts of the v₁ and v₂ modes as a consequence of variations in the corresponding force constants rather than a simple mass effect as previously observed for non-substituted rhodium-carboxylates.     

用相互作用势指数估算单取代烷烃生成焓

基于直链烷烃生成焓的实验值提出16种取代基X(OH、SH、NH₂、Br、Cl、I、NO₂、CN、CHO、COOH、CH₃、CH=CH₂、C≡CH、Ph、COCH₃、COOCH₃)的相互作用势指数IPI(X). 用IPI(X)和极化效应指数建立模型,对单取代烷烃RX(包括含支链的化合物)的生成焓进行估算,所得回归方程有良好的相关性,该模型既考虑了基团R和X的贡献,又考虑了R与X相互作用的贡献. 并采用留一法对其稳定性和预测能力进行验证.     

一个A环开环型芳基萘内酯类木脂素2D NMR全归属

采用二维核磁共振技术(¹H-¹H COSY, DEPT, HSQC, HMBC, NOESY)和CD光谱,确定了A环开环型芳基萘内酯类木脂素3′, 4′-O, O-demethylene-4-O- demethylpodophyllotoxin (1)的结构. 首次对化合物1的¹³C NMR数据进行了全归属.     

分子振转光谱的计算机辅助标识

介绍一种计算机辅助分子光谱振转标识的交互式软件,它的主要功能是根据二次逐差原理自动将谱线分组,挑取各个支带；然后用图解的方式,以谱线频率和强度为坐标轴,将选取的各组谱线按不同的颜色或线形绘成柱状图,清晰地显示出隐藏在复杂分子光谱中的振转结构；而且,同时可以作出Loomis-Wood图辅助光谱振转标识。将本软件应用到由三氯化磷和氦气放电生成的包含多种分子的复杂光谱中,取得了满意的结果,有效地辅助了光谱的振转分析。该软件适用于对称陀螺分子和轻微不对称陀螺分子和线形分子的光谱分析。     

2-三氟甲基吡啶的合成与光谱表征

以2-氯基吡啶为原料,合成2-溴吡啶(收率68%)和2-碘吡啶(收率56%);2-溴吡啶和2-碘吡啶与三氟乙酸钾反应,得2-三氟甲基吡啶(收率56%-72%).通过NMR和元素分析对产物的结构进行了表征.该合成路线的优点是原料易得,反应条件温和,收率较高,总收率为38%-42%.