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Martin - マーチン ♦

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computational-chemistry
437/400 score
56/80 answers

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3,179 posts edited
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55 Bookmarks

Votes Activity Newest Views Added
107
votes
1
answer
5k
views

Is there a general consensus on the causes of the alpha-effect?

organic-chemistry thermodynamics kinetics theoretical-chemistry
May 31 '19 at 10:34 Community♦ 1
48
votes
2
answers
15k
views

Regioselectivity of acid-catalyzed ring-opening of epoxides

organic-chemistry reaction-mechanism erratum regioselectivity
Sep 2 '18 at 0:40 A.K. 11.5k
38
votes
3
answers
2k
views

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

organic-chemistry reference-request dipole
Sep 14 '17 at 10:03 Martin - γƒžγƒΌγƒγƒ³♦ 39.6k
37
votes
4
answers
6k
views

What is resonance, and are resonance structures real?

resonance valence-bond-theory
Feb 8 '18 at 13:19 pentavalentcarbon 7,081
35
votes
5
answers
10k
views

Generating neat orbitals/surfaces from molden/wfn-files

computational-chemistry software
Jul 26 '17 at 9:59 Martin - γƒžγƒΌγƒγƒ³♦ 39.6k
34
votes
1
answer
4k
views

Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation

computational-chemistry orbitals theoretical-chemistry resonance intermolecular-forces
Oct 30 '19 at 6:49 Community♦ 1
34
votes
2
answers
27k
views

What exactly is hydrogen bonding (and does it really need fluorine, oxygen, or nitrogen)?

physical-chemistry hydrogen-bond
Mar 28 '17 at 13:59 Mithoron 4,120
33
votes
2
answers
3k
views

Hypervalency and the octet rule

bond electronic-configuration theoretical-chemistry
Apr 27 '15 at 23:28 Community♦ 1
32
votes
1
answer
8k
views

When is it true that more nodes equals higher energy?

physical-chemistry theoretical-chemistry orbitals molecular-orbital-theory symmetry
Sep 26 '14 at 2:23 Community♦ 1
32
votes
1
answer
884
views

Why does hyperconjugation help for ring cleavage?

organic-chemistry reaction-mechanism orbitals hyperconjugation
Oct 6 '16 at 10:10 orthocresol♦ 56.2k
27
votes
2
answers
5k
views

Pros and cons of Cartesian vs. Z-matrix representations of molecules?

computational-chemistry
May 12 '12 at 19:25 Jiahao Chen 2,543
27
votes
1
answer
5k
views

Why is cyclooctateraene shaped like a “tub” rather than a “chair”?

organic-chemistry aromatic-compounds molecular-structure stability
Aug 17 '18 at 15:35 Divesh kumar singh 1
26
votes
3
answers
54k
views

Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

organic-chemistry carbonyl-compounds reactivity
Aug 18 '14 at 11:08 Community♦ 1
25
votes
2
answers
25k
views

Carbocation stability order

organic-chemistry stability carbocation
Sep 22 at 13:40 harshul 1
24
votes
2
answers
3k
views

How to find the second order perturbation to wave function?

physical-chemistry quantum-chemistry theoretical-chemistry
May 4 '16 at 4:44 Matt Champion 1
22
votes
3
answers
725
views

What is the isomer distribution in monosubstituted fluorobullvalene?

organic-chemistry nmr-spectroscopy reference-request
Aug 29 '17 at 19:45 ron 78.1k
22
votes
1
answer
588
views

Structure that breaks InChI

computational-chemistry software notation cheminformatics
Oct 20 '15 at 3:42 Community♦ 1
21
votes
3
answers
36k
views

What is the origin of the differences between the MO schemes of Oβ‚‚ and Nβ‚‚?

orbitals molecular-orbital-theory hybridization
Feb 6 '19 at 15:53 user74308 1
21
votes
1
answer
31k
views

What's the difference between PBE and B3LYP methods?

computational-chemistry theoretical-chemistry quantum-chemistry density-functional-theory
Sep 26 '14 at 19:24 Philipp 16.4k
21
votes
2
answers
13k
views

Derivation of the Heisenberg uncertainty principle

physical-chemistry quantum-chemistry
Feb 6 '18 at 19:39 Tyberius 10k
20
votes
1
answer
527
views

What are modern approaches to describe and/or quantify aromaticity?

theoretical-chemistry reference-request aromaticity
Feb 1 '18 at 23:24 orthocresol♦ 56.2k
18
votes
1
answer
1k
views

Alkylation of conjugated nitriles - regioselectivity

organic-chemistry reaction-mechanism
Feb 3 '16 at 23:53 Mithoron 4,120
18
votes
3
answers
4k
views

How to calculate molecular dipole moment from a known wavefunction?

quantum-chemistry computational-chemistry dipole
May 19 '17 at 15:33 Mithoron 4,120
18
votes
2
answers
1k
views

How to convert from spin orbitals to spatial orbitals in the Hartree-Fock approximation?

quantum-chemistry orbitals spin
Aug 7 '17 at 20:54 Tyberius 10k
17
votes
1
answer
12k
views

How can I draw metallocenes in ChemDraw?

software
Dec 26 '16 at 17:51 orthocresol♦ 56.2k
16
votes
1
answer
3k
views

Why is the 2-position of pyridine electron richer than the 4 position

computational-chemistry aromatic-compounds electronic-configuration heterocyclic-compounds
Jul 15 '18 at 17:12 Mr. I.U Jibreel 105
16
votes
1
answer
5k
views

Interpretation of TD-DFT results

quantum-chemistry spectroscopy density-functional-theory td-dft
Aug 17 '19 at 8:14 subhanjan majumder 1
16
votes
4
answers
423
views

Hierarchy of electronic wavefunctions

physical-chemistry computational-chemistry orbitals molecular-orbital-theory
Aug 10 '12 at 13:42 Aesin 5,429
15
votes
1
answer
2k
views

Why are tertiary carbocations so stable?

organic-chemistry carbocation hyperconjugation
Mar 31 '16 at 22:23 Community♦ 1
14
votes
1
answer
4k
views

Utility of Bent's Rule - What can Bent's rule explain that other qualitative considerations cannot?

theoretical-chemistry stereochemistry
Dec 29 '14 at 23:33 Iamchemist 1
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