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介绍一个为化学专业本科生设计的、运用通用量子化学软件Gaussian和GaussView完成的计算化学实验.实验内容包括最基本的构型优化、频率计算和电子结构分析.旨在通过本实验,使学生初步掌握用量子化学计算方法研究分子结构和性质的基本过程,并能在将来的科研工作中学以致用. 相似文献
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With the fast development of theoretical chemistry methodologies and computer hardware and software technologies, computational chemistry has become more and more imperative in chemical science. Accordingly, we have initiated "Computational Chemistry Experiments" course based on "Introductory Computational Chemistry" course developed in the Department of Chemistry, Tsinghua University since 2013, to provide basic training and computational chemistry practices for undergraduate students. The popular quantum chemistry software Gaussian is used as the major tool in the course. We focus on the exploratory feature of computational chemistry, creating initial structures and optimizing geometries, to provide fundamental training for students to comprehend the difference of traditional experimental chemistry and modern computational chemistry. Systematic research training is offered to develop the creative thinking capacity of students in using computational chemistry methods in chemistry education and research. 相似文献
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亚稳态分子间复合物(metastable intermolecular composite,MIC)由于具有超高反应燃烧速率及能量释放速率、高体积能量密度、低扩散距离和绿色环保等优点,在微型含能器件、火箭推进剂和绿色火工药剂等军用领域展现了很好的应用潜力。其反应机制与传统的含能材料不同,且具有超高速反应的瞬时性及复杂性,对其反应机理仍然缺乏清晰的认识,这限制了其应用研究的进展。本文对近年来亚稳态分子间复合物的反应机理研究进行综述,重点讨论具有代表性的“金属-氧翻转机理”和“预点火-熔结机理”。对于MIC材料的反应机理研究,本文主要从实验研究、理论模型研究和数值模拟研究三个方面进行分析。改性MIC材料是对材料性能进行调控的重要手段,是目前及未来的重要发展趋势之一,在论文最后对其反应机理做了重点叙述。通过对当前研究现状的归纳与分析,给出了当前的重要研究成果以及研究中出现的问题,并对未来的研究发展趋势进行了展望。 相似文献
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以大学化学系新生为实验对象,以分析天平为实验材料,对化学实验操作技能的遗忘进程进行了实验研究,讨论了化学实验操作技能遗忘曲线理论,对实验结果进行了探讨,提出了改进化学实验教学,提高学习质量的看法和建议,从而补充了动作操作遗忘进程在化学实验操作技能中的遗忘规律。 相似文献
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Xiu-Fang XU 《大学化学》2016,31(12):53-58
On the basis of teaching practice, we introduce a computational chemistry experiment for highgrade undergraduate students. This experiment uses Gaussian 09, GaussView and UltraEdit softwares to calculate the changes of thermodynamic parameters for generation of vaporous water from hydrogen and oxygen, including the internal energy, enthalpy, entropy and Gibbs free energy. Through this experiment, students will learn how to perform the geometry optimization, frequency calculation and energy calculation with the high-level quantum chemistry calculation methods. 相似文献
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合成气转化为乙醇的反应机理 总被引:5,自引:0,他引:5
本文在助剂型Rh催化剂上采用了以CH_2OD、D_2~(18)O为捕获剂的原位化学捕获反应, 以及以D_2~(18)O为重氧源试剂的原位氧同位素交换反应, 对合成气转化为乙醇的反应机理进行了研究。在原位捕获反应中检测到CH_2DCOOCH_3、CH_3COOCH_3和CH_2DCOOD、CH_3COOD的生成, 表明合成乙醇反应过程中存在中间体乙烯酮和乙酰基, 当CH_3OD/H_2比值足够大时主要捕获到CH_2DCOOCH_3, 说明乙酰基主要由乙烯酮的部分氢化反应生成。原位氧同位素交换反应检测到含~(18)O的乙醇、乙醛、乙酸的生成, 表明乙烯酮等C_2-含氧化合物前驱怵与重氧水发生了氧同位素交换反应。籍此, 无须如Katzer等人那样假设乙烯酮互变异构为位能较商的环氧乙烯而后进行氧同位素交换, 就可以得到Katzer等人在~(13)C~(16)O/~(13)C~(18)O+H_2反应中观察到的产物乙醇的同位素组成结果。本文的实验结果进一步说明我们提出的“CO缔合—卡宾—乙烯酮—乙酰基—乙醇(醛)”机理是合理的。 相似文献
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分子相似度方法主要用于药物分子设计中先导化合物的选取及化合物物理、化学性质的预测,这种方法所依据的原理是:相似的化合物结构将具有相似的化学及物理性质[‘,’1.将已知具有某种性质的化合物的结构(常称为探针化合物)与诸多化合物进行比较,由此得到与之相似的化合物,这种邻近化合物有可能在分子设计中做先导化合物.近年来已报道过多种化合物相似度的计算方法,可粗略的归为以下几类:(l)结构碎片法[‘’‘j;(2)拓扑指数法卜·“;(3)量子化学方法[’,’j.本文提出一种新的化学环境编码方法,该方法有别于结构碎片… 相似文献
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本文阐述了高三化学复习中实验的重要性,指出“实验”是高三化学复习的催化剂,并从不同方面探讨了高三化学复习中用好“实验”这一催化剂的具体措施。 相似文献
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现行高中化学教材中乙醇脱水制乙烯的实验多用浓硫酸或五氧化二磷作催化剂,均存在诸多缺陷.笔者尝试用三氯化铁作催化剂,可使反应体系在80℃左右产生大量乙烯气体,且反应时间短,现象明显,几乎无副反应发生. 相似文献
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采用双水平直接动力学方法研究了反应CH3CCl3+F→CH2CCl3+HF的反应机理和动力学性质;在MPW1K/6-311+G(d,p)水平上优化了所有稳定点的几何构型,并通过频率分析进行了验证;随后在MCG3-MPWPW91//MPW1K水平上进行了能量校正,并利用变分过渡态理论,在MCG3-MPWPW91//MPW1K/6-311+G(d,p)水平上计算了反应在200~2 000K温度区间内的速率常数.结果表明,反应物CH3CCl3属于Cs点群,-CH3基团上的3个H原子等同,反应存在单个氢迁移反应通道. 相似文献
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化学镀镍诱发过程的研究 I:金属催化活性的鉴别和反应机理 总被引:5,自引:0,他引:5
Electroless plating is known to be an autocatalytic process. For the reaction to start, the substrate metall should be either catalytic or activated by a suitable catalyst. For example, steel and nickel can be plated directly, but in the case of copper or brass, catalytic metal inducing is need. In this paper, the catalytic activity of different metals and their inducing effects were in vestigated by measuring stationary potentials nd stationary potential-time curves. Experimental results showed: (1) The stationary potential of metal provides a simple parameter to estimate the catalytic activity of metals in electroless nickeling. When 1-hydroxyethylidenediphosphonic acid (HEDP) aelectroless nickeling bath containing NaH2PO2 as reducing agent is used, electrolessnickeling may proceed spontaneously, if the stationary potential of metal is more nagative than -0.60V, no matter whether nickel (autocatalytic active) or other metals(non-autocatalytic active) is used as substrate. (2)When an autocatalytic meta is in contact with the substrate metal in the bath, a sudden decrease of stationary potential is observed. The whole inducing process could be finished within 0.5-2 sec. (3) The stationary potential of electroless nickeling coating in HEDP bath at 80`C is-0.72V, consequently nickel coating itself is a catalytic active metal. Once an electroless nickeling coating is deposited on a substrate metal, electroless nickeling reaction can then proceed continuously. (4) The sufficient conditions of electroless nickeling in HEDP bath containing NaH2PO2 are that the stationary potential of substrate metal must be more nagative than -0.60V and that the temperature of electroless nickeling bath should be higher than 50`C. (5) Inducing mechanism of electroless nickeling can be explained with chemical cell consisting of substrate metal and catalytic metal. Electrons from catalytic metal would suddenly decrease the stationary potential of substrate metal, H+ and Ni2+ complex ion would be reduced on the substrate me 相似文献