User Martin - マーチン - Chemistry Stack Exchange

109

votes

1

answer

5k

views

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

May 31 '19 at 10:34 CommunityBot 1

51

votes

2

answers

16k

views

Regioselectivity of acid-catalyzed ring-opening of epoxides

organic-chemistry reaction-mechanism erratum regioselectivity

Aug 11 at 0:21 TRC 1,617

44

votes

4

answers

7k

views

What is resonance, and are resonance structures real?

resonance valence-bond-theory

Feb 8 '18 at 13:19 pentavalentcarbon 7,181

39

votes

3

answers

2k

views

Is Hexafluorocyclohexane the "Most Polar" Small Molecule?

organic-chemistry reference-request dipole

Jul 11 at 10:55 andselisk♦ 33.6k

37

votes

5

answers

11k

views

Generating neat orbitals/surfaces from molden/wfn-files

computational-chemistry software

Jul 26 '17 at 9:59 Martin - マーチン♦ 41.4k

36

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 CommunityBot 1

35

votes

2

answers

28k

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 4,263

34

votes

2

answers

3k

views

Hypervalency and the octet rule

bond electronic-configuration theoretical-chemistry

Apr 27 '15 at 23:28 CommunityBot 1

33

votes

1

answer

9k

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 CommunityBot 1

32

votes

1

answer

915

views

Why does hyperconjugation help for ring cleavage?

organic-chemistry reaction-mechanism orbitals hyperconjugation

Oct 6 '16 at 10:10 orthocresol♦ 60.5k

28

votes

1

answer

6k

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

2

answers

26k

views

Carbocation stability order

organic-chemistry stability carbocation

Sep 22 '20 at 13:40 harshul 1

26

votes

3

answers

57k

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Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

organic-chemistry carbonyl-compounds reactivity

Aug 18 '14 at 11:08 CommunityBot 1

26

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 2,573

26

votes

2

answers

4k

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

23

votes

3

answers

771

views

What is the isomer distribution in monosubstituted fluorobullvalene?

organic-chemistry nmr-spectroscopy reference-request

Aug 29 '17 at 19:45 ron 80.7k

23

votes

1

answer

627

views

Structure that breaks InChI

computational-chemistry software notation cheminformatics

Oct 20 '15 at 3:42 CommunityBot 1

22

votes

3

answers

41k

views

What is the origin of the differences between the MO schemes of O₂ and N₂?

orbitals molecular-orbital-theory hybridization

Feb 6 '19 at 15:53 user74308 1

22

votes

2

answers

15k

views

Derivation of the Heisenberg uncertainty principle

physical-chemistry quantum-chemistry

Feb 6 '18 at 19:39 Tyberius 10.9k

21

votes

1

answer

33k

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 17k

20

votes

3

answers

5k

views

How to calculate molecular dipole moment from a known wavefunction?

quantum-chemistry computational-chemistry dipole

May 1 at 11:40 CommunityBot 1

20

votes

1

answer

553

views

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

theoretical-chemistry reference-request aromaticity

Feb 1 '18 at 23:24 orthocresol♦ 60.5k

18

votes

1

answer

1k

views

Alkylation of conjugated nitriles - regioselectivity

organic-chemistry reaction-mechanism

Feb 3 '16 at 23:53 Mithoron 4,263

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 10.9k

17

votes

1

answer

14k

views

How can I draw metallocenes in ChemDraw?

software

Dec 26 '16 at 17:51 orthocresol♦ 60.5k

16

votes

1

answer

4k

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 115

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

1

answer

2k

views

Why are tertiary carbocations so stable?

organic-chemistry carbocation hyperconjugation

Mar 31 '16 at 22:23 CommunityBot 1

16

votes

4

answers

446

views

Hierarchy of electronic wavefunctions

physical-chemistry computational-chemistry orbitals molecular-orbital-theory

Aug 10 '12 at 13:42 Aesin 5,504

15

votes

1

answer

5k

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

Regioselectivity of acid-catalyzed ring-opening of epoxides

What is resonance, and are resonance structures real?

Is Hexafluorocyclohexane the "Most Polar" Small Molecule?

Generating neat orbitals/surfaces from molden/wfn-files

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

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

Hypervalency and the octet rule

When is it true that more nodes equals higher energy?

Why does hyperconjugation help for ring cleavage?

Why is cyclooctateraene shaped like a "tub" rather than a "chair"?

Carbocation stability order

Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

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

How to find the second order perturbation to wave function?

What is the isomer distribution in monosubstituted fluorobullvalene?

Structure that breaks InChI

What is the origin of the differences between the MO schemes of O₂ and N₂?

Derivation of the Heisenberg uncertainty principle

What's the difference between PBE and B3LYP methods?

How to calculate molecular dipole moment from a known wavefunction?

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

Alkylation of conjugated nitriles - regioselectivity

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

How can I draw metallocenes in ChemDraw?

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

Interpretation of TD-DFT results

Why are tertiary carbocations so stable?

Hierarchy of electronic wavefunctions

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