Search Results - "Schaefer III, Henry F"

Electrophile Affinity: A Reactivity Measure for Aromatic Substitution by Koleva, Gergana, Galabov, Boris, Wu, Judy I, Schaefer III, Henry F, Schleyer, Paul von R

“…The reactivity and regioselectivity of the electrophilic chlorination, nitration, and alkylation of benzene derivatives were rationalized by comparing…”
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Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory by Jiang, Andy, Turney, Justin M., Schaefer, Henry F.

“…We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor…”
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Stable Silicon(0) Compound with a Si=Si Double Bond by Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, Henry F. III, von R. Schleyer, Paul, Robinson, Gregory H

“…Dative, or nonoxidative, ligand coordination is common in transition metal complexes; however, this bonding motif is rare in compounds of main group elements…”
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Predicting Molecules--More Realism, Please by Hoffmann, Roald, Schleyer, Paul von Ragué, Schaefer, Henry F. III

“…To be or not to be: The terms “viable” and “fleeting,” rather than the imprecise term “stable,” are proposed to describe hypothetical molecules whose existence…”
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NHC-Containing Manganese(I) Electrocatalysts for the Two-Electron Reduction of CO2 by Agarwal, Jay, Shaw, Travis W., Stanton III, Charles J., Majetich, George F., Bocarsly, Andrew B., Schaefer III, Henry F.

“…The synthesis and characterization of the first catalytic manganese N‐heterocyclic carbene complexes are reported:…”
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Carbene-Stabilized Diphosphorus by Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, III, Henry F, Schleyer, Paul v. R, Robinson, Gregory H

“…The potassium graphite reduction of L:PCl3 leads to the formation of carbene-stabilized diphosphorus molecules, L:P−P:L, 1 (L: = :C{N(2,6-Pr i 2C6H3)CH}2) and…”
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Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde by Morgan, W. James, Matthews, Devin A, Ringholm, Magnus, Agarwal, Jay, Gong, Justin Z, Ruud, Kenneth, Allen, Wesley D, Stanton, John F

“…Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory…”
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Highly Strained Pn(CH)3 (Pn = N, P, As, Sb, Bi) Tetrahedranes: Theoretical Characterization by Wolf, Mark E, Doty, Elizabeth A, Turney, Justin M, Schaefer III, Henry F

“…Recent experimental research by Cummins and co-workers has established the existence of a tetrahedrane molecule with one CH moiety replaced by phosphorus. We…”
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The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds by Li, Huidong, Feng, Hao, Xie, Yaoming, Schaefer III, Henry F.

“…The 2014 synthesis of the remarkable dimagnesium compound Mg2[C4(CH3)2(Si(CH3)3)2](C3H7)2(C4H8O)2 may point the way to a new chapter in alkaline earth…”
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Conclusive determination of ethynyl radical hydrogen abstraction energetics and kinetics by Bowman, Michael C., Burke, Alexandra D., Turney, Justin M., Schaefer III, Henry F.

“…The ethynyl radical (C $_2 $ 2 H) is ubiquitous, appearing in a variety of environments from interstellar space to oxy-acetylene flames. Under these diverse…”
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Probing the Potential Energy Profile of the I + (H2O)3 → HI + (H2O)2OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included by Zhang, Xinyuan, Chen, Xiaoting, Lin, Yan, Meng, Yan, Li, Guoliang, Xie, Yaoming, Schaefer, Henry F.

“…Three different pathways for the atomic iodine plus water trimer reaction I + (H2O)3 → HI + (H2O)2OH were preliminarily examined by the DFT-MPW1K method…”
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Vibrational analysis of the ubiquitous interstellar molecule cyclopropenylidene (c-C3H2): the importance of numerical stability by Morgan, W. James, Fortenberry, Ryan C., Schaefer III, Henry F., Lee, Timothy J.

“…Recent work on cyclopropenylidene, c-C H , sought to improve on past ab initio results with a complete basis set (CBS) quartic force field method capable of…”
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Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues by Hoobler, Preston R., Turney, Justin M., Agarwal, Jay, Schaefer, Henry F.

“…In this work we provide high level ab initio treatments of the structures, vibrational frequencies, and electronic energies of the HCN monomer and dimer…”
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SN2P2: A Neutral Five-Membered Sulfur-Pnictogen(III) Ring by Zeng, Xiaoqing, Li, Hongmin, Sun, Hailong, Beckers, Helmut, Willner, Helge, Schaefer III, Henry F.

“…The novel aromatic ring compound 2,4‐diphospha‐3,5‐diaza‐thiole (cyclo‐SNPNP) was synthesized via flash pyrolysis of SP(N3)3 and characterized by IR…”
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Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory by Olive, Laura N., Heide, Alexandra D., Turney, Justin M., Schaefer, Henry F.

“…The ethynyl radical, C2H, is found in a variety of different environments ranging from interstellar space and planetary atmospheres to playing an important…”
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Student-Friendly Guide to Molecular Integrals by Murphy, Kevin V, Turney, Justin M, Schaefer, Henry F

“…Preceding even the Hartree–Fock method, molecular integrals are the very foundation upon which quantum chemical molecular modeling depends. Discussions of…”
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Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA by Lin, Yuexia, Wang, Hongyan, Wu, Yingxi, Gao, Simin, Schaefer, 3rd, Henry F

“…The neutral DNA trimers with the hydrogen atom added to the C8 site of the middle guanine-cytosine (GC) base pair, the DNA trimers protonated at the N7 site of…”
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Covalent Hypercoordination: Can Carbon Bind Five Methyl Ligands? by McKee, William C., Agarwal, Jay, Schaefer III, Henry F., Schleyer, Paul von R.

“…C(CH3)5+ is the first reported example of a five‐coordinate carbon atom bound only to separate (that is, monodentate) carbon ligands. This species illustrate…”
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Structural Isomerization of the Gas-Phase 2-Norbornyl Cation Revealed with Infrared Spectroscopy and Computational Chemistry by Mosley, Jonathan D., Young, Justin W., Agarwal, Jay, Schaefer III, Henry F., Schleyer, Paul v. R., Duncan, Michael A.

“…In an attempt to produce the 2‐norbornyl cation (2NB+) in the gas phase, protonation of norbornene was accomplished in a pulsed discharge ion source coupled…”
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Are Neutral-Neutral Reactions Effective for the Carbon-Chain Growth of Cyanopolyynes and Polyacetylenes in Interstellar Space? by Fukuzawa, Kaori, Osamura, Yoshihiro, Schaefer III, Henry F

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