Margaret M Stucky,Ashly Antony,Jonah W Jurss et al.
Margaret M Stucky et al.
Raman spectroscopy and computational chemistry are used to explore the effects of noncovalent interactions with the nitrogen-containing building block 2,6-dimethoxypyridine (DMOP). Previously, we have shown that hydrogen and halogen bonding...
Photooxidation Reactions of Allyl Methyl Sulfide Initiated by OH Radicals and Cl Atoms in the Troposphere [0.03%]
大气羟基自由基和氯原子引发的仲丁基甲硫醚光氧化反应研究
Gopika S Madhu,Balla Rajakumar
Gopika S Madhu
The sulfur-containing volatile organic compounds (VOSCs) have a pronounced potential to impact the atmosphere. Hence, studying their photooxidation reactions with tropospheric oxidants has substantial relevance. Allyl methyl sulfide (AMS), ...
Photodissociation and Infrared Spectroscopy of U+(CO2)n, UO+(CO2)n, and UO2+(CO2)n Cation-Molecular Complexes [0.03%]
U+(CO2)n、UO+(CO2)n和UO2+(CO2)n离子-分子复合物的光解离及红外光谱研究
Joshua H Marks,Richard B Odonkor,Nathan J Dynak et al.
Joshua H Marks et al.
Laser vaporization of uranium in a pulsed supersonic expansion of carbon dioxide is used to produce complexes of the form U+(CO2)n, UO+(CO2)n, and UO2+(CO2)n. These ions are selected in a reflectron time-of-flight mass spectrometer and stud...
Probing Proximal Intramolecular Hydrogen Bonding Interactions on a Norbornane Scaffold [0.03%]
在norbornane骨架上探测近程分子内氢键相互作用
Carly A Rock,Dakota B Green,Martin J Flores et al.
Carly A Rock et al.
A systematic computational study was conducted on 12 unique 2,6-disubstituted norbornane derivatives to assess the ability of various acceptor groups (A = F, Cl, Br, OH, OCH3, SH, SCH3, NHCH3, N(CH3)2, PH2, PHCH3, and P(CH3)2) to engage in ...
Nickel and Copper in C-H Activation and Carbenoid Chemistry: A Descriptor-Based Comparative Analysis of Transition Metals [0.03%]
镍和铜在C-H活化和卡宾化学中的描述子比较研究：过渡金属的计算分析
Sasha Gazzari-Jara,Olivier Aroule,Guillaume Hoffmann et al.
Sasha Gazzari-Jara et al.
A series of Fischer-type carbenoids of groups 10 and 11, bearing diverse electron-donating and electron-withdrawing substituents, were systematically analyzed using a descriptor-based framework grounded in Conceptual Density Functional Theo...
Modeling the Aerosol Aqueous Phase: Solvation of Pyruvic Acid Analogs and Na+, Cl- Ions [0.03%]
气溶胶液相建模：α-酮酸和Na+、Cl-溶剂化研究
Georg Baadsgaard Trolle,Jakub Kubečka,Jonas Elm
Georg Baadsgaard Trolle
Organic acids are important atmospheric compounds that affect the aerosol physicochemical properties and the formation of secondary organic aerosols (SOA) with implications for air quality and climate. Pyruvic acid (PA) is ubiquitous in the...
Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer [0.03%]
甲基化对激发态氢转移的电子和惯性效应
Pratip Chakraborty,Rafael C Couto,Nanna H List
Pratip Chakraborty
Excited-state intramolecular hydrogen transfer (ESIHT) is among the fastest chemical reactions and is a key design element in photoprotective molecules and functional chromophores. Despite the apparent simplicity of the symmetric HO-C═C-C...
Experimental and Modeling Study on the Oxidation Chemistry of Dibutyl and Dipentyl Carbonates in a Jet-Stirred Reactor [0.03%]
喷射搅拌反应器中二丁基和二戊基碳酸酯氧化化学的实验与建模研究
Chao Zhou,Lincheng Li,Guofeng Yang et al.
Chao Zhou et al.
Dialkyl carbonates (DACs) have emerged as renewable alternative fuels, attracting considerable interest from researchers in their combustion characteristics. Compared with short-chain DACs, longer-chain DACs have a higher lower-heating valu...
Mode-Specific versus Local Heating Effects in Infrared-Laser-Driven Reactions [0.03%]
红外激光驱动反应中的模式特异加热效应与局部 heating effects
Sindhana Pannir-Sivajothi,Yong Rui Poh,Zi-Jie Liu et al.
Sindhana Pannir-Sivajothi et al.
Using an infrared laser to control a molecule's reactivity by targeting specific vibrational modes has long been of interest to chemists. Rapid intramolecular vibrational energy redistribution (IVR) in molecules poses significant challenges...
Sudden Vector Projection-Driven Stability Prediction in Cyclobutane Nitric Ester Isomers [0.03%]
环丁烷硝酸酯异构体中突然的矢量投影驱动稳定性预测
Yingtao Xu,Ruidi Tian,Fei Sun et al.
Yingtao Xu et al.
Predicting the relative stability of energetic isomers is challenging when they exhibit similar reaction energy barriers, as traditional energy-based metrics fail to distinguish them. This study develops the sudden vector projection (SVP) m...