In this work, the influence of common >N-CH 3 group present in the three free base, cationic and hydrochloride/bromide structures of scopolamine, heroin, morphine, cocaine and tropane alkaloids in gas and aqueous solution phases has been investigated theoretically by using B3LYP/6-31G* calculatio...
Infrared and Raman spectroscopyThe X-ray powder diffraction pattern shows that at room temperature, [N(CH3)(3)H](2)CuCl(4)is crystallized in the monoclinic system with P2(1)/c space group. The phase transitions at T-1 approximate to 292/298 K, T-2 approximate to 262/264 K and T-3...
from funasr import AutoModel # paraformer-zh is a multi-functional asr model # use vad, punc, spk or not as you need model = AutoModel(model="paraformer-zh", vad_model="fsmn-vad", punc_model="ct-punc-c", # spk_model="cam++", ) res = model.generate(input=f"{model.model_...
Figure1cshows the organic molecule N(CH3)4+at A site. The different directions of the N–C bonds in N(CH3)4+can lead to different initial structures despite the same lattice space group of ABX3. However, we found that the difference of the total enthalpies is small, so the effect of ...
Functional characterization of roles of GalR and GalS as regulators of the gal regulon. This order of affinities is the reverse of that of GalR, which binds most strongly to the operator of galP and most weakly to that of mgl. Our ... M, Geanacopoulos,S, Adhya - 《Journal of Bacteri...
Density functional theory (DFT) calculations on the geometry and bonding energy of the X- - -I intermolecular interaction of CF3I and (CH3)nX (X = N, P, n = 3; X = S, n = 2) and (CH3)nXO (X = N, P, n = 3; X = S, n = 2) are reported. The effect of the ba...
第29卷第3期2013年3月无机化学学报CHINESEJOURNALOFINORGANICCHEMISTRYV0l_29No.3621—6272-苯并咪唑苯基膦酸的金属有机膦酸化合物[Mn(2.bppH2)2(H2O)】和[Cu(2-bppH~)2]·xCH30H的合成、结构及性质研究杨骁婧鲍松松郑丽敏(南京大学化学化工学院,配位化学国家重点实验室.南京210093)摘要:本文报道了两个2一...
density functional calculationsgas-phase reactionskineticsThe mechanisms of the reactions: CH3C(O)CH2F+OH/Cl→products (R1/R2) and CH3C(O)CF3+OH/Cl→products (R3/R4) are studied over a wide temperature range (200–2000 K) by means of the dual-level direct dynamics method. The optimize...
Experimental HmEresults are compared with the predictions of the UNIquac Functional-Group Activity Coefficients (UNIFAC) group-contribution models considered by Dang and Tassios, and by Larsen et al. and discussed in terms of molecular interactions....