DOI: 10.14469/hpc/177 Metadata

Created: 2015-12-24 19:26

Last modified: 2024-10-09 15:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Ancillary files for Blog at <a href="http://www.ch.ic.ac.uk/rzepa/blog/"> at http://www.ch.ic.ac.uk/rzepa/blog/</a>

Members

DOI	Description
10.14469/hpc/144	Atropisomerism in Taxol intermediates
10.14469/hpc/241	QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level
10.14469/hpc/407	Deuteronium deuteroxide; free energy differences.
10.14469/hpc/642	A wider look at the π-complex theory of metal-alkene compounds.
10.14469/hpc/1221	Anomeric interactions at atom centres
10.14469/hpc/118	Streptorubin
10.14469/hpc/2235	AMPHEB C2v dimer, desymmetrized.
10.14469/hpc/7385	The Willgerodt-Kindler reaction. Completing the Box set.
10.14469/hpc/2968	σ or π nucleophilic reactivity of imines?
10.14469/hpc/2230	Crystallographic searches for cyclobutadiene and cyclo-octatetraenes
10.14469/hpc/2231	Stable “unstable” molecules: a crystallographic survey of cyclobutadienes and cyclo-octatetraenes.
10.14469/hpc/2233	Unusual hydrogen bonding. Ammonium tetraphenylborate.
10.14469/hpc/3723	Se(Se)4 Wiberg C2v chloroform, Def2-TZVPP
10.14469/hpc/6179	Bond length alternation (BLA) in large aromatic rings: an experimental reality check.
10.14469/hpc/7965	The chemistry of scents: Vetifer oil.
10.14469/hpc/2998	Dyotropic protonated O, ion pair 5-ring reactant
10.14469/hpc/7214	The strongest bond in the universe: revisited ten years on.
10.14469/hpc/4909	Epoxidation of ethene: a new substituent twist.
10.14469/hpc/6470	Molecules of the year – 2019: Topological molecular nanocarbons: All-benzene catenane and trefoil knot
10.14469/hpc/4598	The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).
10.14469/hpc/4924	Dispersion-induced triplet aromatisation?
10.14469/hpc/6186	Catalytic Mitsunobo
10.14469/hpc/7218	UFILOM E = -2561.35287995 E +104.0 (singlet)
10.14469/hpc/5990	A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.
10.14469/hpc/662	XeF5
10.14469/hpc/2316	Crystal structure searches for Boron analogues to the norbornyl cation
10.14469/hpc/2424	Norbornyl chloride ion pair, B2PLYPD3/Def2-TZVPP/SCRF=water
10.14469/hpc/2429	The conformation of enols
10.14469/hpc/2437	The solvation of chloride anion by water molecules
10.14469/hpc/2441	Norbornyl cation, CCSD/Def-TZVPP Optimised geometry
10.14469/hpc/2462	Conformation searches for carboxylic acids
10.14469/hpc/2471	The π-π stacking of aromatic rings: what is the closest approach?
10.14469/hpc/2473	π-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach?
10.14469/hpc/2477	π-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach?
10.14469/hpc/6436	The (+) in D-(+)-glyceraldehyde means it has a positive optical rotation? Wrong!
10.14469/hpc/2478	π-Facial hydrogen bonds to alkynes (revisited): how close can an acidic hydrogen approach?
10.14469/hpc/2524	How does carbon dioxide coordinate to a metal?
10.14469/hpc/2537	The challenges in curating research data: one case study.
10.14469/hpc/6194	Bond length alternation (BLA) in large conjugated rings: an update.
10.14469/hpc/10002	Infinitene, C40, C44, C48 versions
10.14469/hpc/2594	CH⋠⋠⋠π Interactions between Methyl and Carbonyl Groups in Proteins: a small molecule check.
10.14469/hpc/6445	What effect do explicit solvent molecules have on calculated optical rotation: D-(+)-Glyceraldehyde.
10.14469/hpc/4704	Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection.
10.14469/hpc/6226	Does Kekulene have Kekulé vibrational modes?
10.14469/hpc/10226	C4, CCSD(T)/Def2-TZVPPD SCRF=DCM D2h, G = -151.544605 (linear) => Product -151.557978 D2h DG = -8.4
10.14469/hpc/7990	The small-molecule antiviral compound Molnupiravir: an exploration of its tautomers.
10.14469/hpc/6457	Sign inversions in optical rotation as a function of wavelength (ORD spectra)
10.14469/hpc/12185	A look at the dyes used in the Bayeaux tapestry.
10.14469/hpc/2700	Dispersion "bonds" not involving hydrogen?
10.14469/hpc/2704	A26.H2 => N+C-, H substituted, IRC
10.14469/hpc/2752	Accessing (raw) chemical data: a peek into the CIF format.
10.14469/hpc/6510	L-Malic acid: An exercise in conformational analysis impacting upon optical rotatory dispersion (ORD).
10.14469/hpc/2884	Agostic Interactions
10.14469/hpc/8190	Two new reality-based suggestions for molecules with a quadruple bond to carbon.
10.14469/hpc/7027	The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway.
10.14469/hpc/176	The mechanism of diazo coupling to indoles
10.14469/hpc/440	Search query for F(-) coordinated by hydrogen bonds
10.14469/hpc/936	Anomeric effects at carbon, involving lone pairs originating from one or two nitrogens
10.14469/hpc/1054	Example of mnpub file signed using the Mestrelab key
10.14469/hpc/1704	σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.
10.14469/hpc/6139	The Kekulé vibration as a function of ring size looked at in a different way.
10.14469/hpc/2154	Na2He: a stable compound of helium and sodium at high pressure.
10.14469/hpc/2675	Chemistry rich diagrams: do crystal structures carry spin information?
10.14469/hpc/2875	The coordination mode of metal-carbonyl complexes
10.14469/hpc/2918	Hydrogen bond strength as a function of ring size.
10.14469/hpc/2921	How to tame an oxidant: the mysteries of “tpap” (tetra-n-propylammonium perruthenate).
10.14469/hpc/3095	dyotropic protonated O, ion pair TS , wB98XD/Def2-TZVPPD/SCRF=DCM
10.14469/hpc/3268	Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR).
10.14469/hpc/8196	A reality-based suggestion for a molecule with a metal M⩸N quadruple bond.
10.14469/hpc/5131	The shortest known CF…HO hydrogen bond.
10.14469/hpc/3925	Never mind main group "hypervalency", what about transition metal "hypervalency"?
10.14469/hpc/6038	Cyclo[18]carbon: The Kekule vibration calculated
10.14469/hpc/1974	Cyclic metallocene oligomers
10.14469/hpc/4073	Aromaticity-induced basicity.
10.14469/hpc/2320	Magnesium oxalate > carbon monoxide + magnesium carbonate Def2-TZVPPD
10.14469/hpc/2705	A26.H2 = > N+C-, H substituted
10.14469/hpc/5045	The Graham reaction: Deciding upon a "reasonable mechanism".
10.14469/hpc/4642	Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding
10.14469/hpc/4650	Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.
10.14469/hpc/4678	Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.
10.14469/hpc/4713	Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.
10.14469/hpc/3587	Hypervalent helium
10.14469/hpc/6527	Molecules of the year – 2019: twisty tetracene.
10.14469/hpc/5943	CH...O hydrogen bonding competing with dispersion attractions.
10.14469/hpc/6531	Hydrogen bonds: carbon as an acceptor rather than as a donor?
10.14469/hpc/5461	Imaging vibrational normal modes of a single molecule.
10.14469/hpc/4473	Why do flowers such as Red Roses, Peonies, Dahlias, Delphiniums, exhibit so many shades of colours?
10.14469/hpc/3599	Curly_arrows
10.14469/hpc/222	QTAIM analysis for C2
10.14469/hpc/243	QTAIM analysis of ethyne, HCCH
10.14469/hpc/249	Crystal structures containing Sn...Sn bonds
10.14469/hpc/250	QTAIM analysis of system with close H...H contact
10.14469/hpc/5107	Molecuar braids
10.14469/hpc/380	Search for Azane oxide
10.14469/hpc/382	Imperial College High Performance Computing Service Data Repository Metadata Schema
10.14469/hpc/665	Search for HO interactions to indoles, pyrroles, furans, and thiophenes
10.14469/hpc/673	How does an OH or NH group approach an aromatic ring to hydrogen bond with its π-face?
10.14469/hpc/696	Anomeric effects at boron, silicon and phosphorus.
10.14469/hpc/5590	An Ambimodal Trispericyclic Transition State
10.14469/hpc/7527	William Perkin and the history of Mauveine. Selected links
10.14469/hpc/7528	William Perkin and the history of Mauveine. Selected links
10.14469/hpc/8206	A suggestion for a molecule with a M⩸C quadruple bond with trigonal metal coordination.
10.14469/hpc/7440	Trimerous pericyclic reactions
10.14469/hpc/5610	Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond?
10.14469/hpc/13925	Detecting anomeric effects in tetrahedral carbon bearing four oxygen substituents.
10.14469/hpc/6554	Carbon as a hydrogen bond acceptor: can dicarbon (C2) act in this manner?
10.14469/hpc/7537	A new example of a quadruple bond from carbon - to Fe.
10.14469/hpc/9886	PhIFCCSiMe3 wB97XD/Def2-SVPP, SCRF=DCM G = -1867.752691 (-1,867.623166 fragmented) = 53.3 (corrected by -28.0)
10.14469/hpc/9890	FSiMe3 G = -1262.726968
10.14469/hpc/10346	B2N2: a 10-electron four-atom molecule with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.
10.14469/hpc/6278	The structure of tetrodotoxin
10.14469/hpc/7584	Is cyanogen chloride (fluoride) a source of CN(+)?
10.14469/hpc/7806	The thermal reactions took precisely the opposite stereochemical course to that which we had predicted
10.14469/hpc/10257	Bicyclo B4, CCSD(T)/Def2-TZVPPD calculation
10.14469/hpc/6069	Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated.
10.14469/hpc/10258	N4, D2h, CCSD(T)/Def2-TZVPPD
10.14469/hpc/6572	Can a carbon radical act as a hydrogen bond acceptor?
10.14469/hpc/9158	A Comparison of descriptive metadata across different data repositories
10.14469/hpc/10383	CsF8(-) and CsF8(+)
10.14469/hpc/1743	σ or π nucleophilic reactivity of imines
10.14469/hpc/8020	Deltamethrin - a polymorphed insecticide
10.14469/hpc/8043	A computational mechanism for the aqueous hydrolysis of a ketal to a ketone and alcohol.
10.14469/hpc/361	Substituted ammonium hydroxides
10.14469/hpc/10820	Unexpected Isomerization of Oxetane-Carboxylic Acids
10.14469/hpc/487	Crystal structure search using enhanced nucleophiles
10.14469/hpc/242	QTAIM Analysis for C2
10.14469/hpc/370	Crystal structures containing the hydronium cation
10.14469/hpc/6367	Prediction preceding experiment in chemistry - how unlucky was John Kirkwood?
10.14469/hpc/8374	Two record breakers for the anomeric effect; one real, the other not.
10.14469/hpc/10267	A four-atom molecule exhibiting simultaneous compliance with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.
10.14469/hpc/6599	Comment on "Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces". The heptet states for related molecules.
10.14469/hpc/10368	Geometries of proton transfers: modelled using total energy or free energy?
10.14469/hpc/10862	Unexpected Isomerization of Oxetane-Carboxylic Acids – a computational study
10.14469/hpc/8067	A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis.
10.14469/hpc/8068	Hydronium Hydroxide energies
10.14469/hpc/10852	An adapter library that will convert a web page with old-style applet tags into modern JSmol objects and buttons.
10.14469/hpc/8071	Dimethyl ketal hydrolysis catalysed by hydroxide and hydronium ions
10.14469/hpc/6731	Molecules of the year 2019: Hexagonal planar crystal structures.
10.14469/hpc/10106	Chasing ever higher bond orders; the strange case of beryllium.
10.14469/hpc/7855	The Stevens rearrangement: how history gives us new insights.
10.14469/hpc/10593	Checking a conclusion we made in 1987: Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide
10.14469/hpc/7172	Choreographing a chemical ballet: what happens if you change one of the actors?
10.14469/hpc/5691	Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕.
10.14469/hpc/10619	Dioxane tetraketone - an ACS molecule of the week with a mystery
10.14469/hpc/1913	The smallest C-C-C angle?
10.14469/hpc/1959	Long C=C bonds
10.14469/hpc/1981	CrN bond length searches
10.14469/hpc/1985	CrN123: QTAIM analysis
10.14469/hpc/3009	dyotropic protonated O, ion pair TS3
10.14469/hpc/13532	Molecules of the year 2023.
10.14469/hpc/12584	Blue blood.
10.14469/hpc/8307	A closer look at that fourth bond in diatomic C2.
10.14469/hpc/11246	A new type of bispericyclic reaction: Cyclopropanone + butadiene.
10.14469/hpc/11956	Gaseous carbon: The energetics of two forms of tetracarbon, C4.
10.14469/hpc/7375	PBTL RSSR DMF
10.14469/hpc/3016	dyotropic protonated O, ion pair TS3 IRC
10.14469/hpc/3134	TBUCBD01 singlet
10.14469/hpc/3140	Dyotropic protonated O, ion pair 5-ring reactant, Def2-TZVPPD
10.14469/hpc/3724	Hypervalent or not? A fluxional triselenide.
10.14469/hpc/11269	Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls.
10.14469/hpc/11441	Image CIF test
10.14469/hpc/12231	Determining absolute configuration: Cylindricine.
10.14469/hpc/11159	Examples of inverted or hemispherical carbon?
10.14469/hpc/10406	3-Methyl-5-phenylpyrazole: a crystallographic enigma?
10.14469/hpc/11148	What is the largest angle possible at 4-coordinate carbon?
10.14469/hpc/11132	Why does octafluorocubane have such a high sublimation point?
10.14469/hpc/12434	Three and four bond rotations
10.14469/hpc/12022	Molecules of the year -2022. Data issues!
10.14469/hpc/12702	Diberyllocene.
10.14469/hpc/13171	The "double-headed" Curly arrow in mechanistic representations
10.14469/hpc/12299	One vs two bond rotation - An example using Acyl amides
10.14469/hpc/13151	Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride.
10.14469/hpc/13493	SAXITB7-1-9-1-10-1-1-1-21-1-2, G = -1075.435279
10.14469/hpc/14546	Mechanism of the Masamune-Bergman reaction
10.14469/hpc/14583	Mechanism of the Masamune-Bergman reaction. Calicheamicin
10.14469/hpc/14662	A one-electron bond in methyl-λ1-borane.
10.14469/hpc/14642	A carbon-carbon one-electron bond! Or a weak carbon-carbon interaction?
10.14469/hpc/14632	Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high?
10.14469/hpc/14092	Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents.
10.14469/hpc/14236	Exploring Methanetriol - "the Formation of an Impossible Molecule"
10.14469/hpc/14280	Possible Formation of an Impossible Molecule?
10.14469/hpc/14295	Test of CDATA declaration in Description field
10.14469/hpc/14296	CData Test 1a
10.14469/hpc/14297	CData test 1b

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