User Martin - マーチン - Chemistry Stack Exchange

108

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1

answer

5k

views

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

May 31 '19 at 10:34 Community♦ 1

50

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 - マーチン♦ 39.8k

38

votes

4

answers

6k

views

What is resonance, and are resonance structures real?

resonance valence-bond-theory

Feb 8 '18 at 13:19 pentavalentcarbon 7,101

36

votes

5

answers

11k

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Generating neat orbitals/surfaces from molden/wfn-files

computational-chemistry software

Jul 26 '17 at 9:59 Martin - マーチン♦ 39.8k

35

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

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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 4,160

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

887

views

Why does hyperconjugation help for ring cleavage?

organic-chemistry reaction-mechanism orbitals hyperconjugation

Oct 6 '16 at 10:10 orthocresol♦ 56.9k

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

55k

views

Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

organic-chemistry carbonyl-compounds reactivity

Aug 18 '14 at 11:08 Community♦ 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 2,543

25

votes

2

answers

25k

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Carbocation stability order

organic-chemistry stability carbocation

Sep 22 at 13:40 harshul 1

24

votes

2

answers

3k

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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

742

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What is the isomer distribution in monosubstituted fluorobullvalene?

organic-chemistry nmr-spectroscopy reference-request

Aug 29 '17 at 19:45 ron 78.3k

22

votes

1

answer

592

views

Structure that breaks InChI

computational-chemistry software notation cheminformatics

Oct 20 '15 at 3:42 Community♦ 1

21

votes

3

answers

37k

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

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 16.5k

21

votes

2

answers

14k

views

Derivation of the Heisenberg uncertainty principle

physical-chemistry quantum-chemistry

Feb 6 '18 at 19:39 Tyberius 10.1k

20

votes

1

answer

533

views

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

theoretical-chemistry reference-request aromaticity

Feb 1 '18 at 23:24 orthocresol♦ 56.9k

18

votes

1

answer

1k

views

Alkylation of conjugated nitriles - regioselectivity

organic-chemistry reaction-mechanism

Feb 3 '16 at 23:53 Mithoron 4,160

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 4,160

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 10.1k

17

votes

1

answer

13k

views

How can I draw metallocenes in ChemDraw?

software

Dec 26 '16 at 17:51 orthocresol♦ 56.9k

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 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

427

views

Hierarchy of electronic wavefunctions

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

Aug 10 '12 at 13:42 Aesin 5,439

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

Regioselectivity of acid-catalyzed ring-opening of epoxides

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

What is resonance, and are resonance structures real?

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”?

Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

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

Carbocation stability order

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?

What's the difference between PBE and B3LYP methods?

Derivation of the Heisenberg uncertainty principle

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

Alkylation of conjugated nitriles - regioselectivity

How to calculate molecular dipole moment from a known wavefunction?

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

Hierarchy of electronic wavefunctions

Why are tertiary carbocations so stable?

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